Molecule card · MolClass #13693
1275697
1275697: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13693
- InChIKey
- LPNGXKRJBFNARB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)N(Cc2ccccc2)C4C3CCCCC34
- Standard InChI
- InChI=1S/C21H23NO/c23-21(17-11-5-2-6-12-17)22(15-16-9-3-1-4-10-16)20-18-13-7-8-14-19(18)20/h1-6,9-12,18-20H,7-8,13-15H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N(Cc2ccccc2)C3C4CCCCC34
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.702
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1275697