Molecule card · MolClass #32333
4255148
4255148: 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
- 4255148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32333
- InChIKey
- RJISTTKVAXCGAC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2nc(NCCO)nc(c2(C1))C(F)(F)F
- Standard InChI
- InChI=1S/C12H16F3N3O/c1-7-2-3-9-8(6-7)10(12(13,14)15)18-11(17-9)16-4-5-19/h7,19H,2-6H2,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc2c(c1)CCCC2
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.
- 4243005#43377
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.834
- 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 · 4255148