Molecule card · MolClass #44056

24809511

24809511: 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: 24809511Mitochondrial Fusion · compound_name
MolClass ID: 44056
InChIKey: RWPZEPUIXXJECQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)N(C)C(=O)NC3(c1cc2OCOc2(cc1[N+](=O)[O-]))
Standard InChI: InChI=1S/C16H17N3O7/c1-4-24-15(20)13-8(2)18(3)16(21)17-14(13)9-5-11-12(26-7-25-11)6-10(9)19(22)23/h5-6,14H,4,7H2,1-3H3,(H,17,21)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccc3OCOc3c2

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.

7977321#30202
24708059#40374
24782697#40655
24809929#43061
7972777#43818

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: 120.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.325; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24809511