Molecule card · MolClass #43378

863337

863337: 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: 863337Mitochondrial Fusion · compound_name
MolClass ID: 43378
InChIKey: YUJAPHPTNZQHTO-UHFFFAOYSA-N
Canonical SMILES: COCCSC2=Nc4c(C(=O)N2(c1ccccc1))c3CCN(C)Cc3s4
Standard InChI: InChI=1S/C19H21N3O2S2/c1-21-9-8-14-15(12-21)26-17-16(14)18(23)22(13-6-4-3-5-7-13)19(20-17)25-11-10-24-2/h3-7H,8-12H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCNC3)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.

26663938#30645
863012#46979

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.935; 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 · 863337