Molecule card · MolClass #24761
8003-4996
8003-4996: 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
- 8003-4996Compound aggregation · compound_name
- MolClass ID
- 24761
- InChIKey
- YHPIPFVAZNPUMG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)C3CCCN3(C(=O)OCc2ccccc2)
- Standard InChI
- InChI=1S/C20H22N2O3/c1-15-7-5-10-17(13-15)21-19(23)18-11-6-12-22(18)20(24)25-14-16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,21,23)
- Stored Murcko scaffold
- O([CH]N1CCCC1[CH]Nc2ccccc2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.517
- 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 · 8003-4996