Molecule card · MolClass #37802

848332

848332: 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: 848332Mitochondrial Fusion · compound_name
MolClass ID: 37802
InChIKey: OAKOMGPFBPBMBT-UHFFFAOYSA-N
Canonical SMILES: CCN1C(=O)C2C(NC(C)(C(=O)OC)C2(C1(=O)))c3ccc(O)c(c3)OC
Standard InChI: InChI=1S/C18H22N2O6/c1-5-20-15(22)12-13(16(20)23)18(2,17(24)26-4)19-14(12)9-6-7-10(21)11(8-9)25-3/h6-8,12-14,19,21H,5H2,1-4H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
51088122#31723
844577#37618
7966102#37747
849392#38476
842322#38801
846459#39095
7969292#39710
24797071#40103
7968288#41933
851609#41992
852992#42017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.291; 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 · 848332