Molecule card · MolClass #49752
24784078
24784078: 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
- 24784078Mitochondrial Fusion · compound_name
- MolClass ID
- 49752
- InChIKey
- JDSMDRJDIMAIHD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2CCC=3C(NC(=NC=3(c2(c1)))S)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C20H20N2OS/c1-12-3-5-14(6-4-12)18-16-10-8-13-7-9-15(23-2)11-17(13)19(16)22-20(24)21-18/h3-7,9,11,18H,8,10H2,1-2H3,(H2,21,22,24)
- Stored Murcko scaffold
- N1=CNC(c2ccccc2)C3=C1c4ccccc4CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.062
- 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 · 24784078