Molecule card · MolClass #51310

16953552

16953552: 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: 16953552Mitochondrial Fusion · compound_name
MolClass ID: 51310
InChIKey: DBVTXTMIOWGNNH-PTGBLXJZSA-N
Canonical SMILES: Cc4ccccc4(NC2=CC(=NS(=O)(=O)c1cccs1)c3ccccc3(C2(=O)))
Standard InChI: InChI=1S/C21H16N2O3S2/c1-14-7-2-5-10-17(14)22-19-13-18(15-8-3-4-9-16(15)21(19)24)23-28(25,26)20-11-6-12-27-20/h2-13,22H,1H3/b23-18+
Stored Murcko scaffold: N(Sc1sccc1)=C2C=C([CH]c3ccccc23)Nc4ccccc4

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.

17517158#50312
16953382#51311
14737154#51540
14727791#51798

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.115; 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 · 16953552