Molecule card · MolClass #24808
C215-0056
C215-0056: 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
- C215-0056Compound aggregation · compound_name
- MolClass ID
- 24808
- InChIKey
- RZQYMWFGBPAGBX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n2cnc1cc(ccc12)NCc3ccccc3(O)
- Standard InChI
- InChI=1S/C18H21N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-10,12,19,22H,11H2,1-3H3
- Stored Murcko scaffold
- n1c[nH]c2ccc(cc12)NCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.871
- 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 · C215-0056