Molecule card · MolClass #52113

4255971

4255971: 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: 4255971Mitochondrial Fusion · compound_name
MolClass ID: 52113
InChIKey: QIWDQMBIKITZAJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc(F)c(C)c3
Standard InChI: InChI=1S/C18H21FN2O2S/c1-14-5-3-4-6-18(14)20-9-11-21(12-10-20)24(22,23)16-7-8-17(19)15(2)13-16/h3-8,13H,9-12H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)N2CCN(c3ccccc3)CC2

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.

2137806#10434
1262216#10533
1202293#10561
2206049#10729
3003-0752#24902
24786638#49740
AZM975#92954
Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1#153492
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1#153561
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F#154907
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C#154911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.654; 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 · 4255971