Molecule card · MolClass #48646

14731025

14731025: 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: 14731025Mitochondrial Fusion · compound_name
MolClass ID: 48646
InChIKey: HXIWDBBHAXCLDC-UHFFFAOYSA-N
Canonical SMILES: Cc1cccnc1N(C(=O)Nc2cccc(c2)Cl)C3=NCC(C)(C)S3
Standard InChI: InChI=1S/C18H19ClN4OS/c1-12-6-5-9-20-15(12)23(17-21-11-18(2,3)25-17)16(24)22-14-8-4-7-13(19)10-14/h4-10H,11H2,1-3H3,(H,22,24)
Stored Murcko scaffold: n1ccccc1N([CH]Nc2ccccc2)C3=NCCS3

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.

Cc1ccnc(c1)N(C(=O)Nc1ccccc1)C1SC(C)(C)CN=1#151460

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 14731025