Molecule card · MolClass #40829
17514370
17514370: 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
- 17514370Mitochondrial Fusion · compound_name
- MolClass ID
- 40829
- InChIKey
- KQHDTROXYNZPRO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc2CC(C)(C)OCc2c4nnc(n34)SC(C)C(=O)Nc5ccc(C)cc5
- Standard InChI
- InChI=1S/C27H29N5O3S/c1-16-6-10-19(11-7-16)28-25(33)17(2)36-26-31-30-24-21-15-35-27(3,4)14-22(21)29-23(32(24)26)18-8-12-20(34-5)13-9-18/h6-13,17H,14-15H2,1-5H3,(H,28,33)
- Stored Murcko scaffold
- n1nc2c3c(nc(-c4ccccc4)n2c1SC[CH]Nc5ccccc5)CCOC3
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.
- 17514369#40113
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 503.618 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.153
- 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 · 17514370