Molecule card · MolClass #35898

24800843

24800843: 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: 24800843Mitochondrial Fusion · compound_name
MolClass ID: 35898
InChIKey: YNFNIOOXSCFBAD-VCOUNFBDSA-N
Canonical SMILES: CC(C)n1cc(cn1)C3CC5CN(Cc2cccc(c2)Cl)C(=O)C45(CCCN34)
Standard InChI: InChI=1S/C22H27ClN4O/c1-15(2)27-13-17(11-24-27)20-10-18-14-25(12-16-5-3-6-19(23)9-16)21(28)22(18)7-4-8-26(20)22/h3,5-6,9,11,13,15,18,20H,4,7-8,10,12,14H2,1-2H3/t18-,20-,22-/m0/s1
Stored Murcko scaffold: n1cc(c[nH]1)C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2

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.

24798519#35909
24800816#36011
24800113#36290
24798390#36493
24800639#36874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.93 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.401; 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 · 24800843