Molecule card · MolClass #31148
864070
864070: 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
- 864070Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31148
- InChIKey
- BQASIGQKCIQFFB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1C=3CC(c2ccc(F)cc2)n4ncnc4(N=3)
- Standard InChI
- InChI=1S/C17H13FN4O/c18-12-7-5-11(6-8-12)15-9-14(13-3-1-2-4-16(13)23)21-17-19-10-20-22(15)17/h1-8,10,15,23H,9H2
- Stored Murcko scaffold
- n1cnn2c1N=C(c3ccccc3)CC2c4ccccc4
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
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.019
- 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 · 864070