Molecule card · MolClass #39659

14730762

14730762: 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: 14730762Mitochondrial Fusion · compound_name
MolClass ID: 39659
InChIKey: SJSXBQQHZLWDDX-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N2N=C(C(=O)N(C)C2(=O))c4ccnn4(c3ccc(C)cc3)
Standard InChI: InChI=1S/C21H19N5O3/c1-14-7-9-15(10-8-14)25-18(11-12-22-25)19-20(27)24(2)21(28)26(23-19)16-5-4-6-17(13-16)29-3/h4-13H,1-3H3
Stored Murcko scaffold: [N]1[CH]C(=NN([CH]1)c2ccccc2)c3ccnn3-c4ccccc4

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.

24779348#29775
14730760#39669
14730717#40348
24820169#43202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.508; 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 · 14730762