Molecule card · MolClass #30007
49677905
49677905: 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
- 49677905Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30007
- InChIKey
- VXBMKMMDZMZPBL-UHFFFAOYSA-N
- Canonical SMILES
- N#CCSc1ccc2nc(cn2(n1))c3ccccc3
- Standard InChI
- InChI=1S/C14H10N4S/c15-8-9-19-14-7-6-13-16-12(10-18(13)17-14)11-4-2-1-3-5-11/h1-7,10H,9H2
- Stored Murcko scaffold
- n1cccc2nc(cn12)-c3ccccc3
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
- 3
- 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
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.566
- 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 · 49677905