Molecule card · MolClass #40663

24785707

24785707: 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: 24785707Mitochondrial Fusion · compound_name
MolClass ID: 40663
InChIKey: LMCFSCLXZHFKSH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC3CC(=O)N(c2cccc(c2)[N+](=O)[O-])C3(=O)
Standard InChI: InChI=1S/C17H15N3O5/c1-25-14-7-5-11(6-8-14)18-15-10-16(21)19(17(15)22)12-3-2-4-13(9-12)20(23)24/h2-9,15,18H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3

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.

8011-4278#24775
860820#33749
24794194#34689
24794890#39695
4258095#43495
14735755#45815
14736359#47369
4259889#47531
16953639#48409

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 101.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.377; 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 · 24785707