Molecule card · MolClass #36121

24783021

24783021: 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: 24783021Mitochondrial Fusion · compound_name
MolClass ID: 36121
InChIKey: RPHMAQXEFYASJZ-UHFFFAOYSA-N
Canonical SMILES: Cc4c(cnn4(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnnn1(C))CSC23))Cl
Standard InChI: InChI=1S/C16H17ClN8O4S2/c1-7-9(17)3-18-24(7)4-10(26)19-11-13(27)25-12(15(28)29)8(5-30-14(11)25)6-31-16-20-21-22-23(16)2/h3,11,14H,4-6H2,1-2H3,(H,19,26)(H,28,29)
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cn4nccc4)C3SC2

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.

24790048#26326
24790049#35973

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 198.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.943 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.534; 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 · 24783021