Molecule card · MolClass #35128
17433553
17433553: 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
- 17433553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35128
- InChIKey
- FOHIIVAKMDSIAO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)NC(NC(=O)c2cccs2)=S)c3ccccc3
- Standard InChI
- InChI=1S/C19H15N3O2S2/c23-17(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-19(25)22-18(24)16-10-5-11-26-16/h1-12H,(H,20,23)(H2,21,22,24,25)
- Stored Murcko scaffold
- s1cccc1[CH]N[CH]Nc2cccc(c2)N[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.478
- 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 · 17433553