Molecule card · MolClass #36290

24800113

24800113: 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: 24800113Mitochondrial Fusion · compound_name
MolClass ID: 36290
InChIKey: MVTBIIMETJCNFH-LRQRDZAKSA-N
Canonical SMILES: Cc1nn(C)cc1C3CC5CN(Cc2cccc(c2)Cl)C(=O)C45(CCCN34)
Standard InChI: InChI=1S/C21H25ClN4O/c1-14-18(13-24(2)23-14)19-10-16-12-25(11-15-5-3-6-17(22)9-15)20(27)21(16)7-4-8-26(19)21/h3,5-6,9,13,16,19H,4,7-8,10-12H2,1-2H3/t16-,19-,21-/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
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.699; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24800113