Molecule card · MolClass #42785
14740247
14740247: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14740247Mitochondrial Fusion · compound_name
- MolClass ID
- 42785
- InChIKey
- PQSPUXUAVQYJEE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(c1ccccc1)C(=O)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C17H19N3O2S/c1-2-3-9-19(13-7-5-4-6-8-13)15(21)14-12-18-17-20(16(14)22)10-11-23-17/h4-8,12H,2-3,9-11H2,1H3
- Stored Murcko scaffold
- [N]([CH]C1=CN=C2SCCN2[CH]1)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.03
- 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.
Mitochondrial Fusion
Dataset #19 · 14740247