Molecule card · MolClass #24802
C174-0317
C174-0317: 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
- C174-0317Compound aggregation · compound_name
- MolClass ID
- 24802
- InChIKey
- KAUOMBUKUKRRLD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c3ccccc3(nc2(C(C)NC(=O)c1ccccc1))
- Standard InChI
- InChI=1S/C20H23N3O/c1-3-4-14-23-18-13-9-8-12-17(18)22-19(23)15(2)21-20(24)16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1CN[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.622
- 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 · C174-0317