Molecule card · MolClass #27339
3712004
3712004: 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
- 3712004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27339
- InChIKey
- YJQJZYOAAZRCDK-JQIJEIRASA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N=C3N=C2C=CC=CN2S3
- Standard InChI
- InChI=1S/C14H11N3O2S/c1-19-11-7-5-10(6-8-11)13(18)16-14-15-12-4-2-3-9-17(12)20-14/h2-9H,1H3/b16-14+
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2N=C3C=CC=CN3S2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3712004