Molecule card · MolClass #40144

857947

857947: 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: 857947Mitochondrial Fusion · compound_name
MolClass ID: 40144
InChIKey: MSGQVFMAKBIPNF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c2C(=O)CCc12
Standard InChI: InChI=1S/C11H12O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h5-6H,3-4H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)[CH]CC2

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.

3012418#17177
85200859#26433
858371#26884
4249836#28673
26727545#28818
4247503#42162
17411260#43672
14728401#43884
Oc1c(Cl)cc(Cl)c2CCC(=O)c12#152940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 192.212 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.405; 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 · 857947