Molecule card · MolClass #35302
14730712
14730712: 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
- 14730712Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35302
- InChIKey
- LGVPGNXEZJDHJJ-BOPFTXTBSA-N
- Canonical SMILES
- Oc4ccc2C(=O)C(=Cc1ccco1)Oc2c4(CN3CCCCC3)
- Standard InChI
- InChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2/b17-11-
- Stored Murcko scaffold
- o1cccc1C=C2Oc3c(cccc3CN4CCCCC4)[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.541
- 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 · 14730712