Molecule card · MolClass #36265

24787992

24787992: 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: 24787992Mitochondrial Fusion · compound_name
MolClass ID: 36265
InChIKey: HZZJQUMHRAFLPW-UHFFFAOYSA-N
Canonical SMILES: O=C(O)c1ccccc1SC=2C(=O)CCCC=2(O)
Standard InChI: InChI=1S/C13H12O4S/c14-9-5-3-6-10(15)12(9)18-11-7-2-1-4-8(11)13(16)17/h1-2,4,7,14H,3,5-6H2,(H,16,17)
Stored Murcko scaffold: S(c1ccccc1)C=2[CH]CCCC2

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.

47196033#33521
22400836#39166
22413956#47870
24815866#48244

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.946; 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 · 24787992