Molecule card · MolClass #49780

24782905

24782905: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24782905Mitochondrial Fusion · compound_name
MolClass ID: 49780
InChIKey: HPKFHQWWNPHSEA-UHFFFAOYSA-N
Canonical SMILES: CSc1cccc(c1)NC(N(Cc2ccccc2)Cc3ccccn3)=S
Standard InChI: InChI=1S/C21H21N3S2/c1-26-20-12-7-11-18(14-20)23-21(25)24(15-17-8-3-2-4-9-17)16-19-10-5-6-13-22-19/h2-14H,15-16H2,1H3,(H,23,25)
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
24782897#49779
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: 85.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.253; 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 · 24782905