Structure of molecule 267

Molecule card · MolClass #267

LOPAC 00348

LOPAC 00348: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Carbetapentane citrateCompound induced Neuronal Stem Cell Differentiation · compound_name
Carbetapentane citrateFlucanozole Synergizer · compound_name
90010P.falciparum Sensitivity · compound_name
MolClass ID
267
InChIKey
CFJMRBQWBDQYMK-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2
Standard InChI
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2CCCC2

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
4
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
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.001
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 · 279

  • Flucanozole Synergizer

    Dataset #3 · Carbetapentane citrate

  • P.falciparum Sensitivity

    Dataset #8 · 90010