Molecule card · MolClass #24795
C138-0761
C138-0761: 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
- C138-0761Compound aggregation · compound_name
- MolClass ID
- 24795
- InChIKey
- IPVPCPMAJRGSLT-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)c2cnc(Nc1ccccc1(OC))c3ccccc23
- Standard InChI
- InChI=1S/C21H23N3O2/c1-3-4-13-22-21(25)17-14-23-20(16-10-6-5-9-15(16)17)24-18-11-7-8-12-19(18)26-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,25)(H,23,24)
- Stored Murcko scaffold
- n1ccc2ccccc2c1Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.646
- 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 · C138-0761