Molecule card · MolClass #38013
7965560
7965560: 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
- 7965560Mitochondrial Fusion · compound_name
- MolClass ID
- 38013
- InChIKey
- AQXJFHKCXZSEEY-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1ccccc1c2C3CC(=O)N4CN(CSC4(=C3(C#N)))C5CCCCC5
- Standard InChI
- InChI=1S/C25H27N3O2S/c1-30-22-12-11-17-7-5-6-10-19(17)24(22)20-13-23(29)28-15-27(18-8-3-2-4-9-18)16-31-25(28)21(20)14-26/h5-7,10-12,18,20H,2-4,8-9,13,15-16H2,1H3
- Stored Murcko scaffold
- S1C2=CC(c3cccc4ccccc43)C[CH]N2CN(C1)C5CCCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.024
- 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 · 7965560