Molecule card · MolClass #47465
17512086
17512086: 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
- 17512086Mitochondrial Fusion · compound_name
- MolClass ID
- 47465
- InChIKey
- SCAGTMXIFFGCAD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4ccccc4(N=C(c1ccccc1)N2c3nccs3)
- Standard InChI
- InChI=1S/C17H11N3OS/c21-16-13-8-4-5-9-14(13)19-15(12-6-2-1-3-7-12)20(16)17-18-10-11-22-17/h1-11H
- Stored Murcko scaffold
- n1ccsc1N2[CH]c3ccccc3N=C2c4ccccc4
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.
- 1713342#17027
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.93
- 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 · 17512086