Molecule card · MolClass #24779
8012-7494
8012-7494: 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
- 8012-7494Compound aggregation · compound_name
- MolClass ID
- 24779
- InChIKey
- UAIDSOHMHDUWFL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N2CC(CC2(=O))C(=O)NC(C)c3ccccc3
- Standard InChI
- InChI=1S/C21H24N2O3/c1-3-26-19-11-9-18(10-12-19)23-14-17(13-20(23)24)21(25)22-15(2)16-7-5-4-6-8-16/h4-12,15,17H,3,13-14H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]NCc3ccccc3)C2
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
- 4
- 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
- 352.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.812
- 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 · 8012-7494