Molecule card · MolClass #48106
857158
857158: 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
- 857158Mitochondrial Fusion · compound_name
- MolClass ID
- 48106
- InChIKey
- ILNZPCHQXNINAG-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSc5nnc4N(c1ccccc1)C(=O)c3c2CCCCCc2sc3n45
- Standard InChI
- InChI=1S/C20H19N5O2S2/c21-15(26)11-28-20-23-22-19-24(12-7-3-1-4-8-12)17(27)16-13-9-5-2-6-10-14(13)29-18(16)25(19)20/h1,3-4,7-8H,2,5-6,9-11H2,(H2,21,26)
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.658
- 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 · 857158