Molecule card · MolClass #30192
3712964
3712964: 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
- 3712964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30192
- InChIKey
- LKSFQTADFVABQA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(C1=C(N)N(C)C(=O)N(C)C1(=O))sc2C(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C17H24N4O3S/c1-8(2)10-11(12(22)17(3,4)5)25-14(19-10)9-13(18)20(6)16(24)21(7)15(9)23/h8H,18H2,1-7H3
- Stored Murcko scaffold
- n1cncc(c1)-c2nccs2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.492
- 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 · 3712964