Molecule card · MolClass #39150
4261218
4261218: 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
- 4261218Mitochondrial Fusion · compound_name
- MolClass ID
- 39150
- InChIKey
- LBQGWJCLXVUDFG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cc1csc(n1)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C17H18N4O3S/c1-11-15(19-17-18-12(10-25-17)9-14(22)24-3)16(23)21(20(11)2)13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3,(H,18,19)
- Stored Murcko scaffold
- n1ccsc1NC2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.931
- 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 · 4261218