Molecule card · MolClass #47628

17513782

17513782: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17513782Mitochondrial Fusion · compound_name
MolClass ID: 47628
InChIKey: VAUGOAYTZBTVGM-KORDQABASA-N
Canonical SMILES: O=C(c1ccc(cc1)Cl)C4C3C(=O)N(c2ccccc2)C(=O)C3C5c6ccccc6(C=NN45)
Standard InChI: InChI=1S/C26H18ClN3O3/c27-17-12-10-15(11-13-17)24(31)23-21-20(22-19-9-5-4-6-16(19)14-28-30(22)23)25(32)29(26(21)33)18-7-2-1-3-8-18/h1-14,20-23H/t20-,21+,22?,23-/m0/s1
Stored Murcko scaffold: N1=Cc2ccccc2C3N1C([CH]c4ccccc4)C5[CH]N([CH]C53)c6ccccc6

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.

17513884#34973
17513768#48632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.344; 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 · 17513782