Molecule card · MolClass #44570

14724665

14724665: 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: 14724665Mitochondrial Fusion · compound_name
MolClass ID: 44570
InChIKey: HBKMVOADQUGDLL-XDHOZWIPSA-N
Canonical SMILES: CCOc3ccccc3(N=CC=2C(=O)OC1(CCCCC1)OC=2(O))
Standard InChI: InChI=1S/C18H21NO5/c1-2-22-15-9-5-4-8-14(15)19-12-13-16(20)23-18(24-17(13)21)10-6-3-7-11-18/h4-5,8-9,12,20H,2-3,6-7,10-11H2,1H3/b19-12+
Stored Murcko scaffold: N(=CC=1[CH]OC2(OC1)CCCCC2)c3ccccc3

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.

858739#31230
858677#42956
860316#48683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.962; 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 · 14724665