Molecule card · MolClass #43749

864823

864823: 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: 864823Mitochondrial Fusion · compound_name
MolClass ID: 43749
InChIKey: PVTADMTUWXIBHN-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(OC(C)C))C3C(C#N)=C(N)OC=2C(=O)C=C(CO)OC=23
Standard InChI: InChI=1S/C20H20N2O6/c1-10(2)26-15-5-4-11(6-16(15)25-3)17-13(8-21)20(22)28-18-14(24)7-12(9-23)27-19(17)18/h4-7,10,17,23H,9,22H2,1-3H3
Stored Murcko scaffold: O1C=CC(c2ccccc2)C=3OC=C[CH]C13

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.

14736563#27435
14742849#37404
14725896#37767
865703#39016
24810300#41650
843344#43786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.18; 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 · 864823