Molecule card · MolClass #33484
845410
845410: 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
- 845410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33484
- InChIKey
- XGDQSPVPXHNEOP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(O)(NO2)C(C)(C)O
- Standard InChI
- InChI=1S/C13H19NO4/c1-12(2,15)13(16)8-11(18-14-13)9-4-6-10(17-3)7-5-9/h4-7,11,14-16H,8H2,1-3H3
- Stored Murcko scaffold
- O1NCCC1c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.697
- 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 · 845410