Molecule card · MolClass #44026

856250

856250: 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: 856250Mitochondrial Fusion · compound_name
MolClass ID: 44026
InChIKey: HUYYFZOLSHLWDH-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)c(NC1=CC(=O)CC(C)(C)C1)c(C#N)c2
Standard InChI: InChI=1S/C17H20N2O/c1-11-5-12(2)16(13(6-11)10-18)19-14-7-15(20)9-17(3,4)8-14/h5-7,19H,8-9H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)NC2=C[CH]CCC2

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.

1921682#17232
22415547#29005
49642208#29486
7974038#30953
856049#31386
7975937#33261
24826052#33691
49644128#33927
856471#42350
4263815#45948
24804054#47579
22401983#48405
7973634#48818

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.299; 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 · 856250