Molecule card · MolClass #43864

862204

862204: 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: 862204Mitochondrial Fusion · compound_name
MolClass ID: 43864
InChIKey: ZGTMHIRULLSPEI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OC2=C(C)Oc3c(CN(C)C)c(O)ccc3(C2(=O))
Standard InChI: InChI=1S/C20H21NO5/c1-12-19(26-14-7-5-13(24-4)6-8-14)18(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1916218#12869
1345291#17974
5596-0073#24742
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
7972912#44661
22416037#46808
4243313#47396
17513911#48107
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.981; 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 · 862204