Molecule card · MolClass #39390

864761

864761: 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: 864761Mitochondrial Fusion · compound_name
MolClass ID: 39390
InChIKey: WRWQBIMMKQSHDH-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c2C(=O)C4=C(Oc2(c1))C(=O)N(CCO)C4(c3cccc(O)c3)
Standard InChI: InChI=1S/C21H19NO5/c1-11-8-12(2)16-15(9-11)27-20-17(19(16)25)18(22(6-7-23)21(20)26)13-4-3-5-14(24)10-13/h3-5,8-10,18,23-24H,6-7H2,1-2H3
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
864854#43451
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.216; 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 · 864761