Molecule card · MolClass #32215
17407066
17407066: 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
- 17407066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32215
- InChIKey
- JYBNWGVWIAGPQT-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCc3nc1ccc(F)cc1c(C(N)=O)c3(C2)
- Standard InChI
- InChI=1S/C14H14FN3O/c1-18-5-4-12-10(7-18)13(14(16)19)9-6-8(15)2-3-11(9)17-12/h2-3,6H,4-5,7H2,1H3,(H2,16,19)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCNC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.859
- 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 · 17407066