Molecule card · MolClass #35274
14736607
14736607: 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
- 14736607Antifungal Pump Inhibitors · compound_name14736607Mitochondrial Fusion · compound_name
- MolClass ID
- 35274
- InChIKey
- LWHZXTWETGZAPA-UHFFFAOYSA-N
- Canonical SMILES
- c2cc3ccc4ccc(CN1CCOCC1)c5ccc(c2)c3c45
- Standard InChI
- InChI=1S/C21H19NO/c1-2-15-4-5-17-6-7-18(14-22-10-12-23-13-11-22)19-9-8-16(3-1)20(15)21(17)19/h1-9H,10-14H2
- Stored Murcko scaffold
- O1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.497
- 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 · 14736607
Mitochondrial Fusion
Dataset #19 · 14736607