Molecule card · MolClass #39016

865703

865703: 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: 865703Mitochondrial Fusion · compound_name
MolClass ID: 39016
InChIKey: AWHHABHMEJBXPC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(OC)c1(OC))C3C(C#N)=C(N)OC=2C(=O)C=C(CO)OC=23
Standard InChI: InChI=1S/C19H18N2O7/c1-24-13-5-4-10(15(25-2)17(13)26-3)14-11(7-20)19(21)28-16-12(23)6-9(8-22)27-18(14)16/h4-6,14,22H,8,21H2,1-3H3
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
24810300#41650
864823#43749
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: 133.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.212; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 865703