Molecule card · MolClass #51112

17408792

17408792: 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: 17408792Mitochondrial Fusion · compound_name
MolClass ID: 51112
InChIKey: DIVSEVVHTAMUHI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Nc4nc(N)nc(CSc3nc2ccccc2s3)n4
Standard InChI: InChI=1S/C18H16N6S2/c1-11-6-8-12(9-7-11)20-17-23-15(22-16(19)24-17)10-25-18-21-13-4-2-3-5-14(13)26-18/h2-9H,10H2,1H3,(H3,19,20,22,23,24)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CSc3nc4ccccc4s3

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.

17506085#50661
17432160#50822

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: 143.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.005; 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 · 17408792