Molecule card · MolClass #48638

24828634

24828634: 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: 24828634Mitochondrial Fusion · compound_name
MolClass ID: 48638
InChIKey: WVYXBEVQHADXGU-UHFFFAOYSA-N
Canonical SMILES: Cc1c(CCC#N)n3ccccc3(c1C(=O)c2ccc(cc2)N(C)C)
Standard InChI: InChI=1S/C21H21N3O/c1-15-18(8-6-13-22)24-14-5-4-7-19(24)20(15)21(25)16-9-11-17(12-10-16)23(2)3/h4-5,7,9-12,14H,6,8H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccn3ccccc23

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.

22405600#31094
24829829#31720
24827886#43484
24825007#44495
22409802#45303
24830118#48778

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.124; 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 · 24828634