Molecule card · MolClass #31292
24819637
24819637: 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
- 24819637Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31292
- InChIKey
- BLTFXNDUVYDRPU-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(c1ccccc1)c2ncc(cc23)C(F)(F)F
- Standard InChI
- InChI=1S/C14H10F3N3/c1-20-11-7-10(14(15,16)17)8-18-13(11)12(19-20)9-5-3-2-4-6-9/h2-8H,1H3
- Stored Murcko scaffold
- n1cccc2[nH]nc(-c3ccccc3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 24819637