Molecule card · MolClass #38310

858684

858684: 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: 858684Mitochondrial Fusion · compound_name
MolClass ID: 38310
InChIKey: CTCFLUQNKNIBFD-XGICHPGQSA-N
Canonical SMILES: COc1cc2CC(C)(C)NC(=CC#N)c2(cc1(OC))
Standard InChI: InChI=1S/C15H18N2O2/c1-15(2)9-10-7-13(18-3)14(19-4)8-11(10)12(17-15)5-6-16/h5,7-8,17H,9H2,1-4H3/b12-5-
Stored Murcko scaffold: c1ccc2c(c1)[CH]NCC2

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.

14740318#29252
4250748#36749
22412376#36968
17511028#40862
24818892#41390
7967394#42122
17507414#46164

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 54.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.273; 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 · 858684