Molecule card · MolClass #47728
22404545
22404545: 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
- 22404545Mitochondrial Fusion · compound_name
- MolClass ID
- 47728
- InChIKey
- VBGWHFCEKYTNGD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N2CC(=O)N(CC2(=O))NC(=O)CSc3nc(C)cc(C)c3(C#N)
- Standard InChI
- InChI=1S/C21H21N5O4S/c1-13-7-14(2)23-21(17(13)9-22)31-12-18(27)24-26-11-19(28)25(10-20(26)29)15-5-4-6-16(8-15)30-3/h4-8H,10-12H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1ccccc1SC[CH]NN2[CH]CN([CH]C2)c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.441
- 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 · 22404545