Molecule card · MolClass #24426

5186-0397

5186-0397: 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: 5186-0397Compound aggregation · compound_name
MolClass ID: 24426
InChIKey: UPHYVKGODXLYCF-UHFFFAOYSA-N
Canonical SMILES: Cc3cccnc3(Nc1nc(cs1)c2ccc(O)c(O)c2)
Standard InChI: InChI=1S/C15H13N3O2S/c1-9-3-2-6-16-14(9)18-15-17-11(8-21-15)10-4-5-12(19)13(20)7-10/h2-8,19-20H,1H3,(H,16,17,18)
Stored Murcko scaffold: n1ccccc1Nc2nc(cs2)-c3ccccc3

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.

3120500#17670
1923887#17984
49641832#33063
24808258#49394
24788965#49652
14725981#51848

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.121; 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.

Compound aggregation
Dataset #16 · 5186-0397