Molecule card · MolClass #43230

24835448

24835448: 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: 24835448Mitochondrial Fusion · compound_name
MolClass ID: 43230
InChIKey: PYQPGZZSWVMFOS-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN1C(N)=C(C(=O)NC1(=O))N(CC(C)C)C(=O)CSc2nc3nc(C)cc(C)n3(n2)
Standard InChI: InChI=1S/C21H30N8O3S/c1-11(2)8-27(16-17(22)28(9-12(3)4)21(32)24-18(16)31)15(30)10-33-20-25-19-23-13(5)7-14(6)29(19)26-20/h7,11-12H,8-10,22H2,1-6H3,(H,24,31,32)
Stored Murcko scaffold: [N]1[CH]N[CH]C([N][CH]CSc2nc3ncccn3n2)=C1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.394; 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 · 24835448