Molecule card · MolClass #23874
ZINC27607047
ZINC27607047: 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
- ZINC27607047Metabolite Likeness · compound_name
- MolClass ID
- 23874
- InChIKey
- RBJJJDCXCBTROM-UHFFFAOYSA-M
- Canonical SMILES
- Cc2ccccc2(CN(C)C(=O)c1cc(C#N)c(nc1([O-]))SC)
- Standard InChI
- InChI=1S/C17H17N3O2S/c1-11-6-4-5-7-12(11)10-20(2)17(22)14-8-13(9-18)16(23-3)19-15(14)21/h4-8H,10H2,1-3H3,(H,19,21)/p-1
- Stored Murcko scaffold
- n1cccc(c1)[CH][N]Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.769
- 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 · ZINC27607047