Molecule card · MolClass #30683
24779945
24779945: 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
- 24779945Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30683
- InChIKey
- PBBUFRWYHOVFPJ-DYTRJAOYSA-N
- Canonical SMILES
- Cc3cc(C)c4NC(=O)C(=NN=C2N(C)c1ccccc1S2)c4(c3)
- Standard InChI
- InChI=1S/C18H16N4OS/c1-10-8-11(2)15-12(9-10)16(17(23)19-15)20-21-18-22(3)13-6-4-5-7-14(13)24-18/h4-9H,1-3H3,(H,19,20,23)/b21-18+
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=C3Sc4ccccc4N3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.716
- 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 · 24779945