Molecule card · MolClass #52536
842569
842569: 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
- 842569Mitochondrial Fusion · compound_name
- MolClass ID
- 52536
- InChIKey
- RWVFTISNAUCHBX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)NC(=O)CN(c1ccc2OCCOc2(c1))C(=O)c3c(N)c(ns3)C(N)=O
- Standard InChI
- InChI=1S/C20H25N5O5S/c1-4-20(2,3)23-14(26)10-25(11-5-6-12-13(9-11)30-8-7-29-12)19(28)17-15(21)16(18(22)27)24-31-17/h5-6,9H,4,7-8,10,21H2,1-3H3,(H2,22,27)(H,23,26)
- Stored Murcko scaffold
- n1sc([CH][N]c2ccc3OCCOc3c2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.091
- 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 · 842569