Molecule card · MolClass #33603
24820189
24820189: 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
- 24820189Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33603
- InChIKey
- VBOUZHOUJCXUAA-CMDGGOBGSA-N
- Canonical SMILES
- O=C(NC=Cc1ccco1)OCc2ccccc2
- Standard InChI
- InChI=1S/C14H13NO3/c16-14(15-9-8-13-7-4-10-17-13)18-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,15,16)/b9-8+
- Stored Murcko scaffold
- o1cccc1C=CN[CH]OCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 24820189