Molecule card · MolClass #51495

14740127

14740127: 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: 14740127Mitochondrial Fusion · compound_name
MolClass ID: 51495
InChIKey: YSSIOQJALGFKIK-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC(Nc1ccc(cc1)Nc2ccccc2)=S
Standard InChI: InChI=1S/C17H21N3S/c1-17(2,3)20-16(21)19-15-11-9-14(10-12-15)18-13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H2,19,20,21)
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.203; 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 · 14740127