Molecule card · MolClass #38177

858906

858906: 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: 858906Mitochondrial Fusion · compound_name
MolClass ID: 38177
InChIKey: ZXLVYEAIQJQZDX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN2C(C)=Nc3c1c(C)cc(C)nc1sc3(C2(=O))
Standard InChI: InChI=1S/C15H15N3O3S/c1-7-5-8(2)16-14-11(7)12-13(22-14)15(20)18(9(3)17-12)6-10(19)21-4/h5H,6H2,1-4H3
Stored Murcko scaffold: n1cnc2c(sc3ncccc32)c1

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.

1985907#14774
22404365#25977
856610#28602
17409797#42399
14718826#45498

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 100.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.918; 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 · 858906