Molecule card · MolClass #46149
17504446
17504446: 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
- 17504446Mitochondrial Fusion · compound_name
- MolClass ID
- 46149
- InChIKey
- GFTIHFVMSWYWTK-OWQPAALXSA-N
- Canonical SMILES
- CCCN5C(=O)C(=C3N(C(=O)C(=C2C=Cc1ccccc1N2(CC))S3)c4ccccc4)SC5=S
- Standard InChI
- InChI=1S/C26H23N3O2S3/c1-3-16-28-23(30)22(34-26(28)32)25-29(18-11-6-5-7-12-18)24(31)21(33-25)20-15-14-17-10-8-9-13-19(17)27(20)4-2/h5-15H,3-4,16H2,1-2H3/b21-20+,25-22+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=C2SC([CH]N2c3ccccc3)=C4C=Cc5ccccc5N4
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
- 5
- 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
- 126.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.679 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.999
- 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 · 17504446