Molecule card · MolClass #37458
24787658
24787658: 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
- 24787658Mitochondrial Fusion · compound_name
- MolClass ID
- 37458
- InChIKey
- KLLLYFNNZKTPGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2nnn(c2(CSc1nnc(N)s1))c3nonc3(N)
- Standard InChI
- InChI=1S/C10H11N9O3S2/c1-2-21-8(20)5-4(3-23-10-15-14-9(12)24-10)19(18-13-5)7-6(11)16-22-17-7/h2-3H2,1H3,(H2,11,16)(H2,12,14)
- Stored Murcko scaffold
- n1nc(sc1)SCc2cnnn2-c3nonc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 227.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.377
- 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 · 24787658