Molecule card · MolClass #49354
24810355
24810355: 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
- 24810355Mitochondrial Fusion · compound_name
- MolClass ID
- 49354
- InChIKey
- PKMOLSYBSXYRCO-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(C)=C(C(C)=O)C(=NC1=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C27H30N4OS/c1-4-15-31-20(2)24(21(3)32)26(28-27(31)33)30-18-16-29(17-19-30)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h4-14,25H,1,15-19H2,2-3H3
- Stored Murcko scaffold
- n1cnc(cc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.612
- 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 · 24810355