Molecule card · MolClass #28791
14739881
14739881: 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
- 14739881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28791
- InChIKey
- DOQSYCNJTJREJJ-RGKRWLCDSA-N
- Canonical SMILES
- CC24(CC(=O)NC4(N(C(=O)c1cccc(c1)C(F)(F)F)C(C2)c3ccccc3(O)))
- Standard InChI
- InChI=1S/C21H19F3N2O3/c1-20-10-15(14-7-2-3-8-16(14)27)26(19(20)25-17(28)11-20)18(29)12-5-4-6-13(9-12)21(22,23)24/h2-9,15,19,27H,10-11H2,1H3,(H,25,28)/t15?,19?,20-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2C(c3ccccc3)CC4C[CH]NC24
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
- 5
- 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
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.399
- 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 · 14739881