Molecule card · MolClass #38812
24825848
24825848: 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
- 24825848Mitochondrial Fusion · compound_name
- MolClass ID
- 38812
- InChIKey
- VFRDXCBWVINWGI-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc5CCN(CC1=CC(=O)N2C(=CSC2(=N1))c3ccccc3)Cc5(cc4(OC))
- Standard InChI
- InChI=1S/C24H23N3O3S/c1-29-21-10-17-8-9-26(13-18(17)11-22(21)30-2)14-19-12-23(28)27-20(15-31-24(27)25-19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
- Stored Murcko scaffold
- N1=C2SC=C(c3ccccc3)N2[CH]C=C1CN4Cc5ccccc5CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.041
- 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 · 24825848