Molecule card · MolClass #49384

24807315

24807315: 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: 24807315Mitochondrial Fusion · compound_name
MolClass ID: 49384
InChIKey: QMDWZEXTZVAQNE-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)OC)N2C(=O)c3ccccc3(N=C2(c1ccccc1))
Standard InChI: InChI=1S/C19H18N2O3/c1-3-16(19(23)24-2)21-17(13-9-5-4-6-10-13)20-15-12-8-7-11-14(15)18(21)22/h4-12,16H,3H2,1-2H3
Stored Murcko scaffold: n1cc2ccccc2nc1-c3ccccc3

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.

1172488#17210
3232-0443#24656
24819603#42290
4245630#42395
24824392#42434
24824430#42519
24824363#43910
24819642#44180
14732069#44203
14742258#51485
14738268#51549
AZM102#92132
AZM116#92140
CN(C)c1nc(nc2ccccc21)c1ccccc1O#150897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.379; 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 · 24807315