Molecule card · MolClass #29450
17508424
17508424: 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
- 17508424Antifungal Pump Inhibitors · compound_name17508424Mitochondrial Fusion · compound_name
- MolClass ID
- 29450
- InChIKey
- SUVDZDMJZHWNCO-LFYBBSHMSA-N
- Canonical SMILES
- O=C4C1CCN(CC1)C4(=Cc2cc3OCOc3(cc2Cl))
- Standard InChI
- InChI=1S/C15H14ClNO3/c16-11-7-14-13(19-8-20-14)6-10(11)5-12-15(18)9-1-3-17(12)4-2-9/h5-7,9H,1-4,8H2/b12-5+
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C=C3[CH]C4CCN3CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 17508424
Mitochondrial Fusion
Dataset #19 · 17508424