Molecule card · MolClass #45054

17410670

17410670: 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: 17410670Mitochondrial Fusion · compound_name
MolClass ID: 45054
InChIKey: QBWJJOOWWDOEMX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2C(=O)NC(=NC2(c1ccc(cc1)C(C)C))c3ccccc3
Standard InChI: InChI=1S/C22H24N2O3/c1-4-27-22(26)18-19(16-12-10-15(11-13-16)14(2)3)23-20(24-21(18)25)17-8-6-5-7-9-17/h5-14,18-19H,4H2,1-3H3,(H,23,24,25)
Stored Murcko scaffold: N1=C(N[CH]CC1c2ccccc2)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.

17410451#41441
17410705#42845
24819400#42924
24819414#44185

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.44; 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 · 17410670