Molecule card · MolClass #24614
1502-1334
1502-1334: 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
- Imported compound names
- 1502-1334Compound aggregation · compound_name
- MolClass ID
- 24614
- InChIKey
- KPVFYSDDXBMWAV-CAPFRKAQSA-N
- Canonical SMILES
- O=C(NC(=Cc1ccco1)C(=O)NCCc2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C22H20N2O3/c25-21(18-10-5-2-6-11-18)24-20(16-19-12-7-15-27-19)22(26)23-14-13-17-8-3-1-4-9-17/h1-12,15-16H,13-14H2,(H,23,26)(H,24,25)/b20-16+
- Stored Murcko scaffold
- o1cccc1C=C([CH]NCCc2ccccc2)N[CH]c3ccccc3
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.
- 17432814#47730
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 aggregation
Dataset #16 · 1502-1334