Molecule card · MolClass #37763

24830953

24830953: 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: 24830953Mitochondrial Fusion · compound_name
MolClass ID: 37763
InChIKey: QVQZIENZFWXBIH-UHFFFAOYSA-N
Canonical SMILES: COCCn3cnc2c3(C(=O)N(CC(=O)OCC#N)C(=O)N2(Cc1ccccc1))
Standard InChI: InChI=1S/C19H19N5O5/c1-28-10-8-22-13-21-17-16(22)18(26)24(12-15(25)29-9-7-20)19(27)23(17)11-14-5-3-2-4-6-14/h2-6,13H,8-12H2,1H3
Stored Murcko scaffold: [N]1[CH]c2[nH]cnc2N([CH]1)Cc3ccccc3

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.

49679976#33309
17517460#40130
24836794#43395
24826557#46418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.563; 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 · 24830953