Molecule card · MolClass #24953
C066-0028
C066-0028: 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
- C066-0028Compound aggregation · compound_name
- MolClass ID
- 24953
- InChIKey
- VLLYOPWHMGRPFM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)c2cnc(c1ccccc12)N3CCN(CC3)c4ccccn4
- Standard InChI
- InChI=1S/C22H25N5O/c1-16(2)25-22(28)19-15-24-21(18-8-4-3-7-17(18)19)27-13-11-26(12-14-27)20-9-5-6-10-23-20/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- n1ccccc1N2CCN(c3nccc4ccccc43)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.788
- 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 · C066-0028