Molecule card · MolClass #46702
24813915
24813915: 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
- 24813915Mitochondrial Fusion · compound_name
- MolClass ID
- 46702
- InChIKey
- GIYRAABRQVVESI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1C4Nc2ccccc2C(=O)N4(NS(=O)(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C20H17N3O4S/c24-18-13-7-5-11-16(18)19-21-17-12-6-4-10-15(17)20(25)23(19)22-28(26,27)14-8-2-1-3-9-14/h1-13,19,21-22,24H
- Stored Murcko scaffold
- S(NN1[CH]c2ccccc2NC1c3ccccc3)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.
- 24813320#48544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.153
- 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 · 24813915