Molecule card · MolClass #43451

864854

864854: 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: 864854Mitochondrial Fusion · compound_name
MolClass ID: 43451
InChIKey: IQVGVXLVGUSDBT-UHFFFAOYSA-N
Canonical SMILES: COCCN3C(=O)C=1Oc4c(C)cc(C)cc4(C(=O)C=1C3(c2cccc(O)c2))
Standard InChI: InChI=1S/C22H21NO5/c1-12-9-13(2)20-16(10-12)19(25)17-18(14-5-4-6-15(24)11-14)23(7-8-27-3)22(26)21(17)28-20/h4-6,9-11,18,24H,7-8H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C=2Oc3ccccc3[CH]C2C1c4ccccc4

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.

665710#10824
864761#39390
864301#44035
7965894#44818
864194#46841
7968467#46935
862463#48305

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: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.524; 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 · 864854