Molecule card · MolClass #30164
24799190
24799190: 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
- 24799190Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30164
- InChIKey
- LJHJOKAAZKVYTF-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccc2nonc2(c1))Cc4nc(CC3CC3)no4
- Standard InChI
- InChI=1S/C15H17N5O2/c1-20(8-11-4-5-12-13(6-11)18-22-17-12)9-15-16-14(19-21-15)7-10-2-3-10/h4-6,10H,2-3,7-9H2,1H3
- Stored Murcko scaffold
- n1onc2cc(ccc12)CNCc3nc(no3)CC4CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.548
- 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 · 24799190