Molecule card · MolClass #47605

17411402

17411402: 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: 17411402Mitochondrial Fusion · compound_name
MolClass ID: 47605
InChIKey: CTEWFSJFJOWRPL-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNC(=O)c3cc2c1ccccc1n(C)c2s3
Standard InChI: InChI=1S/C17H21N3OS/c1-19(2)10-6-9-18-16(21)15-11-13-12-7-4-5-8-14(12)20(3)17(13)22-15/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,18,21)
Stored Murcko scaffold: s1ccc2c1[nH]c3ccccc32

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.

24824595#29097
17411400#45911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.423; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17411402