Molecule card · MolClass #15916
3023450
3023450: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49667664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15916
- InChIKey
- FWBWUUGMXXAWPE-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cccc2c3(NC(=O)C12(OCCO1))
- Standard InChI
- InChI=1S/C12H13NO3/c1-2-8-4-3-5-9-10(8)13-11(14)12(9)15-6-7-16-12/h3-5H,2,6-7H2,1H3,(H,13,14)
- Stored Murcko scaffold
- O1CCOC12[CH]Nc3ccccc32
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.
- 3713832#36234
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.652
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3023450
Antifungal Pump Inhibitors
Dataset #18 · 49667664