Molecule card · MolClass #44295

14736983

14736983: 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: 14736983Mitochondrial Fusion · compound_name
MolClass ID: 44295
InChIKey: GLKMWPKPRRFEJS-LCKBAFIOSA-N
Canonical SMILES: CCOC(=O)C(C#N)=C3N(CC)C(=O)C(=C2C=Cc1ccccc1N2(CC))S3
Standard InChI: InChI=1S/C21H21N3O3S/c1-4-23-16-10-8-7-9-14(16)11-12-17(23)18-19(25)24(5-2)20(28-18)15(13-22)21(26)27-6-3/h7-12H,4-6H2,1-3H3/b18-17+,20-15+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2C=Cc3ccccc3N2

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.

6398902#9820
1913260#11279
1913264#11281
850800#41765

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.505; 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 · 14736983