Molecule card · MolClass #52233
3716630
3716630: 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
- 3716630Mitochondrial Fusion · compound_name
- MolClass ID
- 52233
- InChIKey
- JHAMGSJDLVIXQK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(C1CC1)s2)c4cc(nn4(c3ccccc3))c5ccccc5
- Standard InChI
- InChI=1S/C21H17N5OS/c27-19(22-21-24-23-20(28-21)15-11-12-15)18-13-17(14-7-3-1-4-8-14)25-26(18)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24,27)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2cc(nn2-c3ccccc3)-c4ccccc4)C5CC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.721
- 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 · 3716630