Molecule card · MolClass #43254
865190
865190: 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
- 865190Mitochondrial Fusion · compound_name
- MolClass ID
- 43254
- InChIKey
- VCPJXXNWVBERGD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)NCC2CCCO2)c4nn5c(nnc5(c3ccccc34))c6ccco6
- Standard InChI
- InChI=1S/C25H23N5O4S/c1-16-10-11-17(14-22(16)35(31,32)26-15-18-6-4-12-33-18)23-19-7-2-3-8-20(19)24-27-28-25(30(24)29-23)21-9-5-13-34-21/h2-3,5,7-11,13-14,18,26H,4,6,12,15H2,1H3
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2c1-c4occc4)-c5cccc(SNCC6OCCC6)c5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.318
- 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 · 865190