Molecule card · MolClass #41777

7965082

7965082: 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: 7965082Mitochondrial Fusion · compound_name
MolClass ID: 41777
InChIKey: NAMJXTOLLRLBNM-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N3C(=O)C4C(C(=O)O)C2C=CC4(O2)(C3(CC(=C)C))
Standard InChI: InChI=1S/C20H21NO5/c1-11(2)9-15-20-8-7-14(26-20)16(19(23)24)17(20)18(22)21(15)12-5-4-6-13(10-12)25-3/h4-8,10,14-17H,1,9H2,2-3H3,(H,23,24)
Stored Murcko scaffold: O1C2C=CC13CN([CH]C3C2)c4ccccc4

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.

865176#41687
862367#52338

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.199; 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 · 7965082