Molecule card · MolClass #37373
14747016
14747016: 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
- 14747016Mitochondrial Fusion · compound_name
- MolClass ID
- 37373
- InChIKey
- MNQRKMCBRUEKMB-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc2nc1ccccc1n2c5ncnc4c5(c3CCCc3s4)
- Standard InChI
- InChI=1S/C18H17N5OS/c24-9-8-19-18-22-12-5-1-2-6-13(12)23(18)16-15-11-4-3-7-14(11)25-17(15)21-10-20-16/h1-2,5-6,10,24H,3-4,7-9H2,(H,19,22)
- Stored Murcko scaffold
- n1cnc(c2c1sc3c2CCC3)-n4cnc5ccccc54
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.
- 3716668#27795
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.755
- 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 · 14747016