Molecule card · MolClass #48470

856527

856527: 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: 856527Mitochondrial Fusion · compound_name
MolClass ID: 48470
InChIKey: VQFVQSKBUXDLQC-OTQHQDGKSA-N
Canonical SMILES: CN4C1CCC4(C3C(=C1)C(C#N)=C(N)C(C#N)(C#N)C3(c2ccc(cc2)Cl))
Standard InChI: InChI=1S/C21H18ClN5/c1-27-14-6-7-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-2-4-13(22)5-3-12/h2-5,8,14,17-19H,6-7,26H2,1H3/t14?,17?,18-,19-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2CC=CC3=CC4NC(CC4)C32

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.

14742377#45004
14727775#48430

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.595; 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 · 856527