Molecule card · MolClass #40342

866035

866035: 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: 866035Mitochondrial Fusion · compound_name
MolClass ID: 40342
InChIKey: GEDGXFNMPOXPGG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4C5=C(O)CC(C)(C)CC5(=Nc3c4(c(O)nc2nc(C)nn23))
Standard InChI: InChI=1S/C22H23N5O3/c1-11-23-21-25-20(29)18-16(12-5-7-13(30-4)8-6-12)17-14(24-19(18)27(21)26-11)9-22(2,3)10-15(17)28/h5-8,16,28H,9-10H2,1-4H3,(H,23,25,26,29)
Stored Murcko scaffold: n1cnn2c1ncc3c2N=C4C(=CCCC4)C3c5ccccc5

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.

865942#27546
866115#39664

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.483; 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 · 866035