Molecule card · MolClass #49756

24783747

24783747: 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: 24783747Mitochondrial Fusion · compound_name
MolClass ID: 49756
InChIKey: NOYBEYGHQKYHRT-UHFFFAOYSA-N
Canonical SMILES: COc4ccc1c(CCC=2C(NC(=NC1=2)S)c3ccc(cc3)N(C)C)c4
Standard InChI: InChI=1S/C21H23N3OS/c1-24(2)15-7-4-13(5-8-15)19-18-10-6-14-12-16(25-3)9-11-17(14)20(18)23-21(26)22-19/h4-5,7-9,11-12,19H,6,10H2,1-3H3,(H2,22,23,26)
Stored Murcko scaffold: N1=CNC(c2ccccc2)C3=C1c4ccccc4CC3

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.

17433967#31184
24784078#49752

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · 24783747