Molecule card · MolClass #46497
17408572
17408572: 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
- 17408572Mitochondrial Fusion · compound_name
- MolClass ID
- 46497
- InChIKey
- BAYBSIGWTLDREX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2cc(C)c3nnc(n3(c2(cc1(C))))SCC(=O)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C24H24N4OS/c1-15-11-19-12-17(3)23-25-26-24(28(23)21(19)13-16(15)2)30-14-22(29)27-10-6-8-18-7-4-5-9-20(18)27/h4-5,7,9,11-13H,6,8,10,14H2,1-3H3
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]N4c5ccccc5CCC4
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.801
- 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 · 17408572