Molecule card · MolClass #35721

17401988

17401988: 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: 17401988Mitochondrial Fusion · compound_name
MolClass ID: 35721
InChIKey: BHQKVVGNCAIGEQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc[n+]1C4C(c2ccccc2)C(C#N)=C(NC4(O)(C3CC3))[C-](C#N)C#N
Standard InChI: InChI=1S/C24H21N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19,21,23,28,30H,10-11H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC(C3CC3)C2[n+]4ccccc4

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.

17385712#26347
24812600#28037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.249; 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 · 17401988