Molecule card · MolClass #32400
17506881
17506881: 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
- 17506881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32400
- InChIKey
- QMILBIAZJSOIBX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4ccccc4(Cn3cc(C(=O)c1ccccc1(F))c2ccccc23)
- Standard InChI
- InChI=1S/C23H15FN2O/c24-21-11-5-3-10-19(21)23(27)20-15-26(22-12-6-4-9-18(20)22)14-17-8-2-1-7-16(17)13-25/h1-12,15H,14H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cn(c3ccccc23)Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.545
- 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 · 17506881