Molecule card · MolClass #49258
24829557
24829557: 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
- 24829557Mitochondrial Fusion · compound_name
- MolClass ID
- 49258
- InChIKey
- PKFBVRFKHNBDKJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC(NC(C)CCc2ccccc2)=S
- Standard InChI
- InChI=1S/C19H24N2OS/c1-15(8-9-16-6-4-3-5-7-16)21-19(23)20-14-17-10-12-18(22-2)13-11-17/h3-7,10-13,15H,8-9,14H2,1-2H3,(H2,20,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]NCCCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.436
- 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 · 24829557