Molecule card · MolClass #27107
7966372
7966372: 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
- 7966372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27107
- InChIKey
- VJXSUFDHUUPNMP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cc(c(O)nc2(c1))c3noc(n3)C4CCCO4
- Standard InChI
- InChI=1S/C16H15N3O3/c1-9-4-5-10-8-11(15(20)17-12(10)7-9)14-18-16(22-19-14)13-3-2-6-21-13/h4-5,7-8,13H,2-3,6H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1oc(nc1-c2cnc3ccccc3c2)C4OCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 7966372