Molecule card · MolClass #36166

14737033

14737033: 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: 14737033Mitochondrial Fusion · compound_name
MolClass ID: 36166
InChIKey: AEYMVOFHFPTTBG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3CN2C(=O)CC(C(C#N)=C2SC3)c4cccs4
Standard InChI: InChI=1S/C19H17N3OS2/c1-13-4-6-14(7-5-13)21-11-22-18(23)9-15(17-3-2-8-24-17)16(10-20)19(22)25-12-21/h2-8,15H,9,11-12H2,1H3
Stored Murcko scaffold: s1cccc1C2C=C3SCN(c4ccccc4)CN3[CH]C2

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.

865860#36009
865915#36325
865589#36340
7966657#37191

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.802; 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 · 14737033