Molecule card · MolClass #34652
24809067
24809067: 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
- 24809067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34652
- InChIKey
- ISDRVUBSKPMAKN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1C(=O)NNC(=O)c2ccccc2(F)
- Standard InChI
- InChI=1S/C13H11FN2O3/c1-8-9(6-7-19-8)12(17)15-16-13(18)10-4-2-3-5-11(10)14/h2-7H,1H3,(H,15,17)(H,16,18)
- Stored Murcko scaffold
- o1ccc(c1)[CH]NN[CH]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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.024
- 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 · 24809067