Molecule card · MolClass #31059
16952981
16952981: 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
- 16952981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31059
- InChIKey
- DSYKNRXNEDUHOU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(O)c1)C(=O)NN2C=Nc3c(C2(=O))c(cs3)c4cccs4
- Standard InChI
- InChI=1S/C18H13N3O3S2/c1-10-4-5-11(13(22)7-10)16(23)20-21-9-19-17-15(18(21)24)12(8-26-17)14-3-2-6-25-14/h2-9,22H,1H3,(H,20,23)
- Stored Murcko scaffold
- N1=CN([CH]c2c1scc2-c3sccc3)N[CH]c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.655
- 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 · 16952981