Structure of molecule 214

Molecule card · MolClass #214

LOPAC 00166

LOPAC 00166: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Amiodarone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Amiodarone hydrochlorideFlucanozole Synergizer · compound_name
AMIODARONE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
441325P.falciparum Sensitivity · compound_name
103188875Liver Toxcicity · compound_name
MolClass ID
214
InChIKey
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Canonical SMILES
CCCCc3oc1ccccc1c3(C(=O)c2cc(c(OCCN(CC)CC)c(c2)I)I)
Standard InChI
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
Stored Murcko scaffold
o1cc([CH]c2ccccc2)c3ccccc13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
42.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
645.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.914
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 223

  • Flucanozole Synergizer

    Dataset #3 · Amiodarone hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -3.85200480656128

  • P.falciparum Sensitivity

    Dataset #8 · 441325

  • BetaCell Transdifferentiation

    Dataset #11 · 26

  • Liver Toxcicity

    Dataset #17 · 103188875

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM69