Molecule card · MolClass #25733
7968582
7968582: 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
- 7968582Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25733
- InChIKey
- WYVCHXQYBKXQQW-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN2N=C(CSC2(=NC1(=O)))c3ccccc3
- Standard InChI
- InChI=1S/C12H10N4OS/c1-8-11(17)13-12-16(14-8)15-10(7-18-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=NN2N=C(c3ccccc3)CSC12
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.939
- 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 · 7968582