Molecule card · MolClass #34085
14734473
14734473: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14734473Antifungal Pump Inhibitors · compound_name14734473Mitochondrial Fusion · compound_name
- MolClass ID
- 34085
- InChIKey
- GXBBCLCFBKKZCQ-WCPGOBTASA-N
- Canonical SMILES
- CCCC3=Nc1ncnn1C(C=Cc2ccccc2)C3(=C(O)OCC)
- Standard InChI
- InChI=1S/C19H22N4O2/c1-3-8-15-17(18(24)25-4-2)16(23-19(22-15)20-13-21-23)12-11-14-9-6-5-7-10-14/h5-7,9-13,16,24H,3-4,8H2,1-2H3/b12-11+,18-17+
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2C=Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.689
- 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 · 14734473
Mitochondrial Fusion
Dataset #19 · 14734473