Molecule card · MolClass #27901
24818573
24818573: 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
- 24818573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27901
- InChIKey
- OMYRTCMROMLKSB-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c2ccc3NCC1CCCN1c3(c2)
- Standard InChI
- InChI=1S/C12H13F3N2/c13-12(14,15)8-3-4-10-11(6-8)17-5-1-2-9(17)7-16-10/h3-4,6,9,16H,1-2,5,7H2
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3N2CCC3
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.
- 24818300#46312
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 15.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.255
- 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 · 24818573