Molecule card · MolClass #39589

22414346

22414346: 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: 22414346Mitochondrial Fusion · compound_name
MolClass ID: 39589
InChIKey: XQICUDKBJNDWLK-NWDGAFQWSA-N
Canonical SMILES: OCC1CCCN1C(=O)C(O)c2ccccc2
Standard InChI: InChI=1S/C13H17NO3/c15-9-11-7-4-8-14(11)13(17)12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/t11-,12+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2

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.

25#18561
606#19116
858#19364
885#19386
909#19405
920#19412
960#19449
985#19474
1295#19784
1672#20146
2362#20810
2472#20915
2479#20920
2483#20924
2491#20932
2511#20952
2516#20957
2579#21012
3180#21597
3244#21658

View all molecules with this scaffold →

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.224; 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 · 22414346