Molecule card · MolClass #46324
24785346
24785346: 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
- 24785346Mitochondrial Fusion · compound_name
- MolClass ID
- 46324
- InChIKey
- PWNNLCYMENITFW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4csc(CN(C)C(=O)CC3C(=O)NCCN3(Cc1ccc(cc1)c2ccccc2))n4
- Standard InChI
- InChI=1S/C25H28N4O2S/c1-18-17-32-23(27-18)16-28(2)24(30)14-22-25(31)26-12-13-29(22)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,22H,12-16H2,1-2H3,(H,26,31)
- Stored Murcko scaffold
- n1ccsc1C[N][CH]CC2[CH]NCCN2Cc3ccc(cc3)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.715
- 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 · 24785346