Molecule card · MolClass #51561

14736751

14736751: 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: 14736751Mitochondrial Fusion · compound_name
MolClass ID: 51561
InChIKey: QDEVWCZXVACUBB-UHFFFAOYSA-N
Canonical SMILES: CCN(CC(O)Cn2c3ccccc3(c1ccccc12))S(=O)(=O)c4ccc(F)cc4
Standard InChI: InChI=1S/C23H23FN2O3S/c1-2-25(30(28,29)19-13-11-17(24)12-14-19)15-18(27)16-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,18,27H,2,15-16H2,1H3
Stored Murcko scaffold: S(NCCCn1c2ccccc2c3ccccc31)c4ccccc4

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.

COCCN(CC(O)Cn1c2ccccc2c2ccccc12)S(=O)(=O)c1ccc(F)cc1#151490

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.647; 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 · 14736751