Molecule card · MolClass #39104

24831603

24831603: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24831603Mitochondrial Fusion · compound_name
MolClass ID: 39104
InChIKey: XUDMJXBPADVXCN-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=CC(C1)=C(C#N)C#N)NCCN2CCN(CC2)C3=CC(CC(C)(C)C3)=C(C#N)C#N)
Standard InChI: InChI=1S/C28H35N7/c1-27(2)13-21(23(17-29)18-30)11-25(15-27)33-5-6-34-7-9-35(10-8-34)26-12-22(24(19-31)20-32)14-28(3,4)16-26/h11-12,33H,5-10,13-16H2,1-4H3
Stored Murcko scaffold: C=1[CH]CCCC1NCCN2CCN(C3=C[CH]CCC3)CC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.112; 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 · 24831603