Molecule card · MolClass #30677
24811386
24811386: 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
- 24811386Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30677
- InChIKey
- GCONEJHPAIZNKG-QGOAFFKASA-N
- Canonical SMILES
- COc1cccc(c1)N=C3C(OC(=O)c2ccco2)OC(O)=C3Cl
- Standard InChI
- InChI=1S/C16H12ClNO6/c1-21-10-5-2-4-9(8-10)18-13-12(17)15(20)24-16(13)23-14(19)11-6-3-7-22-11/h2-8,16,20H,1H3/b18-13+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=COC2O[CH]c3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 24811386