Molecule card · MolClass #31424
4255411
4255411: 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
- 4255411Antifungal Pump Inhibitors · compound_name4255411Mitochondrial Fusion · compound_name
- MolClass ID
- 31424
- InChIKey
- AONBZBLFDQWGFK-UHFFFAOYSA-N
- Canonical SMILES
- CC34(C1C=CC(C1)C4(C(=O)N(Cc2ccccc2)C3(=O)))
- Standard InChI
- InChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C3C4C=CC(C4)C3[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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.05
- 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 · 4255411
Mitochondrial Fusion
Dataset #19 · 4255411