Molecule card · MolClass #28356
49821090
49821090: 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
- 49821090Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28356
- InChIKey
- DNFOACPOVQUFPA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc3c4(nc(NC(=O)C1CSC2(C)(CCC(=O)N12))s3)
- Standard InChI
- InChI=1S/C16H17N3O2S2/c1-9-4-3-5-11-13(9)17-15(23-11)18-14(21)10-8-22-16(2)7-6-12(20)19(10)16/h3-5,10H,6-8H2,1-2H3,(H,17,18,21)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]C3N4[CH]CCC4SC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.663
- 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 · 49821090