Molecule card · MolClass #31157
3712082
3712082: 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
- 3712082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31157
- InChIKey
- JJNXAIPCYFKAOL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C(=O)CSc2nnc(O)nc2(O)
- Standard InChI
- InChI=1S/C13H18N4O5S/c1-2-22-12(20)8-3-5-17(6-4-8)9(18)7-23-11-10(19)14-13(21)16-15-11/h8H,2-7H2,1H3,(H2,14,16,19,21)
- Stored Murcko scaffold
- n1nc(SC[CH]N2CCCCC2)cnc1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.083
- 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 · 3712082