Molecule card · MolClass #44683

17401427

17401427: 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: 17401427Mitochondrial Fusion · compound_name
MolClass ID: 44683
InChIKey: HFECWUMFWFXCQY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3C(C#N)=C(N)OC2=C3(C(=O)N(C)C(=O)N2(C))
Standard InChI: InChI=1S/C17H16N4O3/c1-9-4-6-10(7-5-9)12-11(8-18)14(19)24-16-13(12)15(22)20(2)17(23)21(16)3/h4-7,12H,19H2,1-3H3
Stored Murcko scaffold: n1cnc2OC=CC(c3ccccc3)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.

1912461#16522
17507761#43356
24780758#44145
24789400#44678

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.171; 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 · 17401427