Molecule card · MolClass #39710

7969292

7969292: 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: 7969292Mitochondrial Fusion · compound_name
MolClass ID: 39710
InChIKey: PYLBGKORTKMTSH-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1C(=O)C2C(NC(C)(C(=O)O)C2(C1(=O)))c3ccccc3(O)
Standard InChI: InChI=1S/C17H20N2O5/c1-8(2)19-14(21)11-12(15(19)22)17(3,16(23)24)18-13(11)9-6-4-5-7-10(9)20/h4-8,11-13,18,20H,1-3H3,(H,23,24)
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
848332#37802
849392#38476
842322#38801
846459#39095
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.201; 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 · 7969292