Molecule card · MolClass #38811

17431437

17431437: 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: 17431437Mitochondrial Fusion · compound_name
MolClass ID: 38811
InChIKey: OELHHNUKKORPEZ-UHFFFAOYSA-N
Canonical SMILES: CC=3C=CC4=Nc2nc(NCC1CCCO1)c(cc2C(=O)N4(C=3))C(=O)NC5CCCC5
Standard InChI: InChI=1S/C23H27N5O3/c1-14-8-9-19-26-21-18(23(30)28(19)13-14)11-17(22(29)25-15-5-2-3-6-15)20(27-21)24-12-16-7-4-10-31-16/h8-9,11,13,15-16H,2-7,10,12H2,1H3,(H,24,27)(H,25,29)
Stored Murcko scaffold: N=1c2nc(NCC3OCCC3)c([CH]NC4CCCC4)cc2[CH]N5C=CC=CC15

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.729; 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 · 17431437