Molecule card · MolClass #37074

865956

865956: 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: 865956Mitochondrial Fusion · compound_name
MolClass ID: 37074
InChIKey: LYQARSBUUHENRK-IZCOPSDLSA-N
Canonical SMILES: Cc4c5NC(=O)C3(NC(CCSC)C2C(=O)N(C1CCCC1)C(=O)C23)(c5(ccc4Cl))
Standard InChI: InChI=1S/C22H26ClN3O3S/c1-11-14(23)8-7-13-18(11)24-21(29)22(13)17-16(15(25-22)9-10-30-2)19(27)26(20(17)28)12-5-3-4-6-12/h7-8,12,15-17,25H,3-6,9-10H2,1-2H3,(H,24,29)/t15?,16-,17+,22?/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
865660#36747

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: 447.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.665; 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 · 865956