Molecule card · MolClass #28247
87341703
87341703: 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
- 87341703Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28247
- InChIKey
- CTGSGZAHJJMTGW-SDDRHHMPSA-N
- Canonical SMILES
- O=C2c1ccccc1C3CC4OC4(CCN23)
- Standard InChI
- InChI=1S/C13H13NO2/c15-13-9-4-2-1-3-8(9)10-7-12-11(16-12)5-6-14(10)13/h1-4,10-12H,5-7H2/t10-,11-,12+/m0/s1
- Stored Murcko scaffold
- O1C2CCN3[CH]c4ccccc4C3CC12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.54
- 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 · 87341703