Molecule card · MolClass #39073

24841607

24841607: 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: 24841607Mitochondrial Fusion · compound_name
MolClass ID: 39073
InChIKey: LBVFVAMICIVAMZ-YWPYICTPSA-N
Canonical SMILES: C#CCNC(=O)C1=CC(C)C(CCCO)C(OCC)O1
Standard InChI: InChI=1S/C15H23NO4/c1-4-8-16-14(18)13-10-11(3)12(7-6-9-17)15(20-13)19-5-2/h1,10-12,15,17H,5-9H2,2-3H3,(H,16,18)/t11-,12+,15+/m0/s1
Stored Murcko scaffold: O1C=CCCC1

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.

2020604#11591
47193874#26748
24841598#42120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 24841607