Molecule card · MolClass #42108
3713019
3713019: 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
- 3713019Mitochondrial Fusion · compound_name
- MolClass ID
- 42108
- InChIKey
- OKTOSNVIDFFNSR-UHFFFAOYSA-N
- Canonical SMILES
- O=C6CSC(c3nn(cc3(C1=Cc2ccccc2(OC1(=O))))c4ccccc4)N6(Cc5ccco5)
- Standard InChI
- InChI=1S/C26H19N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)24-21(15-29(27-24)18-8-2-1-3-9-18)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-13,15,25H,14,16H2
- Stored Murcko scaffold
- n1c(c(cn1-c2ccccc2)C=3[CH]Oc4ccccc4C3)C5SC[CH]N5Cc6occc6
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
- 102.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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 · 3713019