Molecule card · MolClass #30374
862131
862131: 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
- 862131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30374
- InChIKey
- JXHJMPFFKUCDFI-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C2(C)(CCC3(C(=O)O)(c1nc(C#N)c(C#N)nc12)))
- Standard InChI
- InChI=1S/C15H14N4O2/c1-13(2)14(3)4-5-15(13,12(20)21)11-10(14)18-8(6-16)9(7-17)19-11/h4-5H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1ccnc2c1C3CCC2C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.72
- 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 · 862131