Molecule card · MolClass #36921

14722100

14722100: 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: 14722100Mitochondrial Fusion · compound_name
MolClass ID: 36921
InChIKey: WHQLYJSNDOIVHJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3(CC)(NC(c1ccco1)C2C(=O)N(CC)C(=O)C23)
Standard InChI: InChI=1S/C17H22N2O5/c1-4-17(16(22)23-6-3)12-11(14(20)19(5-2)15(12)21)13(18-17)10-8-7-9-24-10/h7-9,11-13,18H,4-6H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3occc3)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.

846918#27800
24797231#36047
853511#36176
24809279#36191

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.054; 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 · 14722100