Molecule card · MolClass #40083

17505925

17505925: 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: 17505925Mitochondrial Fusion · compound_name
MolClass ID: 40083
InChIKey: OPOWEEQYPKDOLH-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N2CN(CNC2=S)Cc3cccnc3
Standard InChI: InChI=1S/C16H18N4S/c1-13-4-2-6-15(8-13)20-12-19(11-18-16(20)21)10-14-5-3-7-17-9-14/h2-9H,10-12H2,1H3,(H,18,21)
Stored Murcko scaffold: n1cccc(c1)CN2CN[CH]N(c3ccccc3)C2

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.

17505967#41331
17505933#41351
17505286#41396

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 63.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.186; 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 · 17505925