Molecule card · MolClass #39564

14744799

14744799: 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: 14744799Mitochondrial Fusion · compound_name
MolClass ID: 39564
InChIKey: UDTPQTIPAJWTBB-UHFFFAOYSA-N
Canonical SMILES: CCc2cc1C(=O)N(CC)C(=Nc1s2)SC(C)C(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C24H27N5O3S2/c1-6-17-13-18-21(34-17)26-24(28(7-2)22(18)31)33-15(4)20(30)25-19-14(3)27(5)29(23(19)32)16-11-9-8-10-12-16/h8-13,15H,6-7H2,1-5H3,(H,25,30)
Stored Murcko scaffold: n1cc2ccsc2nc1SC[CH]NC3=CNN([CH]3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.597; 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 · 14744799