Molecule card · MolClass #47354

24823667

24823667: 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: 24823667Mitochondrial Fusion · compound_name
MolClass ID: 47354
InChIKey: SOPWFGFVOHGYPS-UHFFFAOYSA-N
Canonical SMILES: C=CCNC(=O)CC1N=C2c3ccccc3(NC(N2(C1(=O)))=S)
Standard InChI: InChI=1S/C15H14N4O2S/c1-2-7-16-12(20)8-11-14(21)19-13(17-11)9-5-3-4-6-10(9)18-15(19)22/h2-6,11H,1,7-8H2,(H,16,20)(H,18,22)
Stored Murcko scaffold: N1=C2c3ccccc3N[CH]N2[CH]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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.865; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24823667