Molecule card · MolClass #50278

17516578

17516578: 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: 17516578Mitochondrial Fusion · compound_name
MolClass ID: 50278
InChIKey: NAUNYHMPZOVZLL-ATVHPVEESA-N
Canonical SMILES: CN3c1ccccc1C(C)(C)C3(=CC(=O)Nc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C19H19ClN2O/c1-19(2)15-6-4-5-7-16(15)22(3)17(19)12-18(23)21-14-10-8-13(20)9-11-14/h4-12H,1-3H3,(H,21,23)/b17-12-
Stored Murcko scaffold: c1ccc(cc1)N[CH]C=C2Nc3ccccc3C2

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.

24829748#49018
22406865#50113
17516649#50313
17431661#50817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.821; 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 · 17516578