Molecule card · MolClass #35506
843977
843977: 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
- 843977Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35506
- InChIKey
- KVRBXIHSHXGQAU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccccc3(NC2OC(=O)c1ccccc12)
- Standard InChI
- InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1Nc3ccccc3
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.
- 862188#39401
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.709
- 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 · 843977