Molecule card · MolClass #44897

22405152

22405152: 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: 22405152Mitochondrial Fusion · compound_name
MolClass ID: 44897
InChIKey: YOWKBAKKLACVMZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(C)(C#N)NC(=O)CSc2nc(C1CCCCC1)n(n2)c3ccccc3
Standard InChI: InChI=1S/C22H29N5OS/c1-16(2)22(3,15-23)25-19(28)14-29-21-24-20(17-10-6-4-7-11-17)27(26-21)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,4,6-7,10-11,14H2,1-3H3,(H,25,28)
Stored Murcko scaffold: n1cnn(-c2ccccc2)c1C3CCCCC3

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.

3713371#30695
26658011#31857
24827018#40809
22409156#44995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.212; 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 · 22405152