Molecule card · MolClass #30272
24802609
24802609: 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
- 24802609Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30272
- InChIKey
- UGODZDORNQOVFI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1cc(nn1c(NCC(C)(C)CN(C)C)c2(C))c3cccs3
- Standard InChI
- InChI=1S/C19H27N5S/c1-13-14(2)21-17-10-15(16-8-7-9-25-16)22-24(17)18(13)20-11-19(3,4)12-23(5)6/h7-10,20H,11-12H2,1-6H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.277
- 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 · 24802609