Molecule card · MolClass #39674

4249549

4249549: 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: 4249549Mitochondrial Fusion · compound_name
MolClass ID: 39674
InChIKey: FUINNTPFGPYXBQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C3C4=C(O)CCCC4(=NC2=C3(C(=O)N(C)C(=O)N2(C)))
Standard InChI: InChI=1S/C21H23N3O5/c1-23-19-18(20(26)24(2)21(23)27)16(17-13(22-19)6-5-7-14(17)25)12-10-11(28-3)8-9-15(12)29-4/h8-10,16,25H,5-7H2,1-4H3
Stored Murcko scaffold: n1cnc2N=C3C(=CCCC3)C(c4ccccc4)c2c1

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.

4244179#36908
24823089#41643

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.538; 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 · 4249549