Molecule card · MolClass #31992
17413920
17413920: 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
- 17413920Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31992
- InChIKey
- HOBPWIMINYCVJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1cccc(F)c1)n4c(n2)nc3ccccc34
- Standard InChI
- InChI=1S/C17H13FN4/c1-11-9-16(20-13-6-4-5-12(18)10-13)22-15-8-3-2-7-14(15)21-17(22)19-11/h2-10,20H,1H3
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)n3c1nc4ccccc43
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
- 3
- 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
- 42.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.663
- 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 · 17413920