Molecule card · MolClass #31261
4264289
4264289: 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
- 4264289Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31261
- InChIKey
- NUBNNRCOFYVYFP-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nnc1cc(ccc12)C(=O)N3CCC(C3)c4ccccc4
- Standard InChI
- InChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
- Stored Murcko scaffold
- n1nc2cc(ccc2[nH]1)[CH]N3CCC(c4ccccc4)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 4264289