Molecule card · MolClass #24601

0831-0436

0831-0436: 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: 0831-0436Compound aggregation · compound_name
MolClass ID: 24601
InChIKey: NIRMZOKDACPPER-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nc(cs1)c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C16H12N2OS/c19-15(13-9-5-2-6-10-13)18-16-17-14(11-20-16)12-7-3-1-4-8-12/h1-11H,(H,17,18,19)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)N[CH]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.

1488-0481#24354
1000-0257#24413
0389-1021#24593

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.829; 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 · 0831-0436