Molecule card · MolClass #34364
49673164
49673164: 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
- 49673164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34364
- InChIKey
- JWBAVNXFLLTAIO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)OCC(=O)N3CCCc2ccccc23
- Standard InChI
- InChI=1S/C19H19NO4/c1-23-19(22)15-8-10-16(11-9-15)24-13-18(21)20-12-4-6-14-5-2-3-7-17(14)20/h2-3,5,7-11H,4,6,12-13H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]N2c3ccccc3CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.957
- 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 · 49673164