Molecule card · MolClass #28470
3712707
3712707: 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
- 3712707Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28470
- InChIKey
- WRBQVBIMQCPUQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nccn1c2ccc(cc2(NC=O))C(F)(F)F
- Standard InChI
- InChI=1S/C12H10F3N3O/c1-8-16-4-5-18(8)11-3-2-9(12(13,14)15)6-10(11)17-7-19/h2-7H,1H3,(H,17,19)
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.011
- 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 · 3712707