Molecule card · MolClass #28419
24784044
24784044: 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
- 24784044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28419
- InChIKey
- JVNCUAIMNOGJNV-REZTVBANSA-N
- Canonical SMILES
- CC3=Nc1c(c(C)c(C)s1)C(=O)N3(N=Cc2ccc(O)cc2(O))
- Standard InChI
- InChI=1S/C16H15N3O3S/c1-8-9(2)23-15-14(8)16(22)19(10(3)18-15)17-7-11-4-5-12(20)6-13(11)21/h4-7,20-21H,1-3H3/b17-7+
- Stored Murcko scaffold
- N1=CN(N=Cc2ccccc2)[CH]c3ccsc13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · 24784044