Molecule card · MolClass #32784
24794889
24794889: 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
- 24794889Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32784
- InChIKey
- GMEXJRIFQKMJOE-UHFFFAOYSA-N
- Canonical SMILES
- CCc4nnc(N3C(=O)c1ccccc1C3(O)(c2ccccc2))s4
- Standard InChI
- InChI=1S/C18H15N3O2S/c1-2-15-19-20-17(24-15)21-16(22)13-10-6-7-11-14(13)18(21,23)12-8-4-3-5-9-12/h3-11,23H,2H2,1H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]c3ccccc3C2c4ccccc4
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.
- 1986560#16440
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
- 94.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.68
- 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 · 24794889