Molecule card · MolClass #33264
842396
842396: 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
- 842396Antifungal Pump Inhibitors · compound_name842396Mitochondrial Fusion · compound_name
- MolClass ID
- 33264
- InChIKey
- LZCSWEZGWBELFH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(Cc1noc(n1)C(C)(C)NC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C20H21N3O3/c1-20(2,22-18(24)14-9-5-4-6-10-14)19-21-17(23-26-19)13-15-11-7-8-12-16(15)25-3/h4-12H,13H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)CN[CH]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
- 3
- 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
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.642
- 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 · 842396
Mitochondrial Fusion
Dataset #19 · 842396