Molecule card · MolClass #51991
7971141
7971141: 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
- 7971141Mitochondrial Fusion · compound_name
- MolClass ID
- 51991
- InChIKey
- AVSSLMKBZWUXBN-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nc1c(C(=O)N(C)C(=O)N1(C))c(n2)SCC(=O)N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C25H31N5O3S/c1-4-8-19-26-22-21(24(32)29(3)25(33)28(22)2)23(27-19)34-16-20(31)30-13-11-18(12-14-30)15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3
- Stored Murcko scaffold
- n1cnc2ncnc(SC[CH]N3CCC(Cc4ccccc4)CC3)c2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.612 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.034
- 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 · 7971141