Molecule card · MolClass #23448
ZINC25405097
ZINC25405097: 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
- ZINC25405097Metabolite Likeness · compound_name
- MolClass ID
- 23448
- InChIKey
- FCKWSWLCYJAKQO-JTQLQIEISA-N
- Canonical SMILES
- CC3Cc1ccccc1N3(Cc2ncc(n2(C))Cl)
- Standard InChI
- InChI=1S/C14H16ClN3/c1-10-7-11-5-3-4-6-12(11)18(10)9-14-16-8-13(15)17(14)2/h3-6,8,10H,7,9H2,1-2H3/t10-/m0/s1
- Stored Murcko scaffold
- n1cc[nH]c1CN2c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.253
- 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.
Metabolite Likeness
Dataset #15 · ZINC25405097