Molecule card · MolClass #27071
24823929
24823929: 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
- 24823929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27071
- InChIKey
- VNBUMBNLPGLBML-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc3C(=O)c1ccoc1N(C)c23
- Standard InChI
- InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
- Stored Murcko scaffold
- o1ccc2[CH]c3ccccc3Nc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.739
- 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 · 24823929