Structure of molecule 740

Molecule card · MolClass #740

LOPAC 00214

LOPAC 00214: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Nicardipine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Nicardipine hydrochlorideFlucanozole Synergizer · compound_name
NICARDIPINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
41114P.falciparum Sensitivity · compound_name
MolClass ID
740
InChIKey
ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C3=C(C)NC(C)=C(C(=O)OCCN(C)Cc1ccccc1)C3(c2cccc(c2)[N+](=O)[O-])
Standard InChI
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
Stored Murcko scaffold
O([CH]C1=CNC=CC1c2ccccc2)CCNCc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
111.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
479.526 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.868
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 · 768

  • Flucanozole Synergizer

    Dataset #3 · Nicardipine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -12.3169844737312

  • P.falciparum Sensitivity

    Dataset #8 · 41114

  • BetaCell Transdifferentiation

    Dataset #11 · 86