Molecule card · MolClass #33500
14732427
14732427: 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
- 14732427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33500
- InChIKey
- GBPNOOCTHUBIDU-YRNVUSSQSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC=C2C(=O)CNC2(=O)
- Standard InChI
- InChI=1S/C13H14N2O3/c1-18-10-4-2-9(3-5-10)6-14-7-11-12(16)8-15-13(11)17/h2-5,7,14H,6,8H2,1H3,(H,15,17)/b11-7+
- Stored Murcko scaffold
- c1ccc(cc1)CNC=C2[CH]NC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.886
- 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 · 14732427