Molecule card · MolClass #38581

24812104

24812104: 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: 24812104Mitochondrial Fusion · compound_name
MolClass ID: 38581
InChIKey: BIMNECOQLOSRKA-ATJXCDBQSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))N=C2Oc3c(C)ncc(CO)c3(C=C2(C(N)=O))
Standard InChI: InChI=1S/C20H21N3O6/c1-10-17-13(11(9-24)8-22-10)7-14(19(21)25)20(29-17)23-12-5-15(26-2)18(28-4)16(6-12)27-3/h5-8,24H,9H2,1-4H3,(H2,21,25)/b23-20-
Stored Murcko scaffold: n1ccc2C=CC(=Nc3ccccc3)Oc2c1

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.

4243533#28805
4250726#37114

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.034; 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 · 24812104