Molecule card · MolClass #36493

24798390

24798390: 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: 24798390Mitochondrial Fusion · compound_name
MolClass ID: 36493
InChIKey: POMXIYSAJLJEFL-XJABCFGWSA-N
Canonical SMILES: CCn1ncc(c1(C))C3CC5CN(Cc2cccc(c2)Cl)C(=O)C45(CCCN34)
Standard InChI: InChI=1S/C22H27ClN4O/c1-3-27-15(2)19(12-24-27)20-11-17-14-25(13-16-6-4-7-18(23)10-16)21(28)22(17)8-5-9-26(20)22/h4,6-7,10,12,17,20H,3,5,8-9,11,13-14H2,1-2H3/t17-,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.

24800843#35898
24798519#35909
24800816#36011
24800113#36290
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: 3.177; 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 · 24798390