Molecule card · MolClass #36212

14737161

14737161: 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: 14737161Mitochondrial Fusion · compound_name
MolClass ID: 36212
InChIKey: LJDFIVGCJURUOT-WLRTZDKTSA-N
Canonical SMILES: CC(C)C(N=CC=1C(=O)OC(C)(C)OC=1(O))C(=O)O
Standard InChI: InChI=1S/C12H17NO6/c1-6(2)8(9(14)15)13-5-7-10(16)18-12(3,4)19-11(7)17/h5-6,8,16H,1-4H3,(H,14,15)/b13-5+
Stored Murcko scaffold: O1[CH]C=COC1

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.

864538#29409
4248677#34030
24789112#35966
24813119#35989

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.612; 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 · 14737161