Molecule card · MolClass #40502
3716031
3716031: 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
- 3716031Mitochondrial Fusion · compound_name
- MolClass ID
- 40502
- InChIKey
- UUWOOHFTPQGGKI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1ccccn12)NCCN3C(=O)CSC3(=O)
- Standard InChI
- InChI=1S/C13H13N5O3S2/c19-10(14-4-6-18-11(20)8-23-13(18)21)7-22-12-16-15-9-3-1-2-5-17(9)12/h1-3,5H,4,6-8H2,(H,14,19)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]NCCN3[CH]SC[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.659
- 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 · 3716031