Molecule card · MolClass #45018

22404703

22404703: 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: 22404703Mitochondrial Fusion · compound_name
MolClass ID: 45018
InChIKey: NMWCULIGMOKBRG-ZBFHGGJFSA-N
Canonical SMILES: CCOC(=O)C1ON=C(C1(C(=O)OCC))c2c(cc(cc2(OC))OC)OC
Standard InChI: InChI=1S/C18H23NO8/c1-6-25-17(20)14-15(19-27-16(14)18(21)26-7-2)13-11(23-4)8-10(22-3)9-12(13)24-5/h8-9,14,16H,6-7H2,1-5H3/t14-,16+/m1/s1
Stored Murcko scaffold: N=1OCCC1c2ccccc2

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.

14736638#43877
17410109#45618

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.237; 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 · 22404703