Molecule card · MolClass #36747

865660

865660: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 865660Mitochondrial Fusion · compound_name
MolClass ID: 36747
InChIKey: TYLRUVIEZBZHEU-WZHMAMEKSA-N
Canonical SMILES: CSCCC4NC2(C(=O)Nc1c2(cccc1Cl))C5C(=O)N(C3CCCC3)C(=O)C45
Standard InChI: InChI=1S/C21H24ClN3O3S/c1-29-10-9-14-15-16(19(27)25(18(15)26)11-5-2-3-6-11)21(24-14)12-7-4-8-13(22)17(12)23-20(21)28/h4,7-8,11,14-16,24H,2-3,5-6,9-10H2,1H3,(H,23,28)/t14?,15-,16+,21?/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)N[CH]C32NCC4[CH]N([CH]C43)C5CCCC5

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.

865679#27855
865956#37074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.953 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.439; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 865660