Molecule card · MolClass #48541
24823171
24823171: 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
- 24823171Mitochondrial Fusion · compound_name
- MolClass ID
- 48541
- InChIKey
- WYPLMHXWHDZIQF-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(NC(=O)Cn1nnc(c1(N))C(=O)NCc2cccs2)
- Standard InChI
- InChI=1S/C18H20N6O2S/c1-2-12-6-3-4-8-14(12)21-15(25)11-24-17(19)16(22-23-24)18(26)20-10-13-7-5-9-27-13/h3-9H,2,10-11,19H2,1H3,(H,20,26)(H,21,25)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2sccc2)C[CH]Nc3ccccc3
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.
- 24822979#48537
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.682
- 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 · 24823171