Molecule card · MolClass #15998

1157179

1157179: 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

MolClass ID: 15998
InChIKey: GIGNWEDIMLUWCT-UHFFFAOYSA-N
Canonical SMILES: Oc1cccc(c1)Nc2nc(cs2)C3CCCCN3
Standard InChI: InChI=1S/C14H11N3OS/c18-11-5-3-4-10(8-11)16-14-17-13(9-19-14)12-6-1-2-7-15-12/h1-9,18H,(H,16,17)
Stored Murcko scaffold: n1ccccc1-c2nc(sc2)Nc3ccccc3

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.

CC(=O)c1cccc(Nc2scc(n2)c2ccccn2)c1#152619

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.079; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1157179