Molecule card · MolClass #51408

14744652

14744652: 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: 14744652Mitochondrial Fusion · compound_name
MolClass ID: 51408
InChIKey: HUAUEHAQZCADIY-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(NN(c1ccccc1)c2ccccc2)=S
Standard InChI: InChI=1S/C17H21N3S/c1-2-3-14-18-17(21)19-20(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H2,18,19,21)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.494; 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 · 14744652