Molecule card · MolClass #31256
24822284
24822284: 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
- 24822284Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31256
- InChIKey
- GOUVVSCRQDCQBO-MDZDMXLPSA-N
- Canonical SMILES
- O=C(C=Cc1cnc2ccccc2(c1))NNc3ccccc3(F)
- Standard InChI
- InChI=1S/C18H14FN3O/c19-15-6-2-4-8-17(15)21-22-18(23)10-9-13-11-14-5-1-3-7-16(14)20-12-13/h1-12,21H,(H,22,23)/b10-9+
- Stored Murcko scaffold
- n1cc(C=C[CH]NNc2ccccc2)cc3ccccc13
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.
- 24822279#49161
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.905
- 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 · 24822284