Molecule card · MolClass #32511
861521
861521: 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
- 861521Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32511
- InChIKey
- VIZSXAXOCRYPLJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)N(Cc2ccco2)C(=O)C3(O)C(F)(F)F)
- Standard InChI
- InChI=1S/C16H16F3NO4/c1-14(2)6-10-12(11(21)7-14)15(23,16(17,18)19)13(22)20(10)8-9-4-3-5-24-9/h3-5,23H,6-8H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]CC=3[CH]CCCC32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.92
- 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 · 861521