Molecule card · MolClass #47953

24817435

24817435: 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: 24817435Mitochondrial Fusion · compound_name
MolClass ID: 47953
InChIKey: HHIILXPFZUULKP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(o1)c6nnn(CC(=O)N(c2cnc3ccccc3(c2))C(C(=O)NC4CCCC4)c5ccncc5)n6
Standard InChI: InChI=1S/C29H28N8O3/c1-19-10-11-25(40-19)28-33-35-36(34-28)18-26(38)37(23-16-21-6-2-5-9-24(21)31-17-23)27(20-12-14-30-15-13-20)29(39)32-22-7-3-4-8-22/h2,5-6,9-17,22,27H,3-4,7-8,18H2,1H3,(H,32,39)
Stored Murcko scaffold: n1nn(nc1-c2occc2)C[CH]N(c3cnc4ccccc4c3)C([CH]NC5CCCC5)c6ccncc6

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.951; 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 · 24817435