Molecule card · MolClass #49779

24782897

24782897: 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: 24782897Mitochondrial Fusion · compound_name
MolClass ID: 49779
InChIKey: PTQSPCHNQRFFRD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(N(Cc2ccccn2)Cc3ccccc3Cl)=S
Standard InChI: InChI=1S/C21H20ClN3OS/c1-26-19-11-9-17(10-12-19)24-21(27)25(15-18-7-4-5-13-23-18)14-16-6-2-3-8-20(16)22/h2-13H,14-15H2,1H3,(H,24,27)
Stored Murcko scaffold: n1ccccc1CN([CH]Nc2ccccc2)Cc3ccccc3

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.

24810493#49364
24810424#49620
24810403#49624
24782905#49780
24783220#49781
24782906#49783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.923 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.048; 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 · 24782897