Molecule card · MolClass #34335
49679710
49679710: 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
- 49679710Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34335
- InChIKey
- APCJHSXLMPRHOK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(no2)C(=O)Nc3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C19H18N2O5/c1-23-14-7-4-12(5-8-14)17-11-15(21-26-17)19(22)20-13-6-9-16(24-2)18(10-13)25-3/h4-11H,1-3H3,(H,20,22)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2ccccc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.063
- 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 · 49679710