Molecule card · MolClass #36602
24813697
24813697: 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
- 24813697Mitochondrial Fusion · compound_name
- MolClass ID
- 36602
- InChIKey
- PPYRAKLBPWFDLU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(C)c(C)sc1N3C(=O)Nc2ccccc2N3(O)
- Standard InChI
- InChI=1S/C15H15N3O4S/c1-8-9(2)23-13(12(8)14(19)22-3)17-15(20)16-10-6-4-5-7-11(10)18(17)21/h4-7,21H,1-3H3,(H,16,20)
- Stored Murcko scaffold
- s1cccc1N2[CH]Nc3ccccc3N2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.755
- 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 · 24813697