Molecule card · MolClass #39987

24790011

24790011: 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: 24790011Mitochondrial Fusion · compound_name
MolClass ID: 39987
InChIKey: ONHWITUZXYBLSM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2cnn(CCCC(=O)O)c2
Standard InChI: InChI=1S/C16H18N4O6/c1-11-7-13(4-5-14(11)20(24)25)26-10-15(21)18-12-8-17-19(9-12)6-2-3-16(22)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,21)(H,22,23)
Stored Murcko scaffold: n1cc(c[nH]1)N[CH]COc2ccccc2

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.

24790010#34708
24790012#42807
24788997#42808

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.591; 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 · 24790011