Molecule card · MolClass #15147

1170896

1170896: 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: 15147
InChIKey: KGGXZICELZDVIY-UHFFFAOYSA-N
Canonical SMILES: C=CCSc4nnc(c2cc1cc3ccccc3(nc1s2))n4(CC)
Standard InChI: InChI=1S/C18H16N4S2/c1-3-9-23-18-21-20-16(22(18)4-2)15-11-13-10-12-7-5-6-8-14(12)19-17(13)24-15/h3,5-8,10-11H,1,4,9H2,2H3
Stored Murcko scaffold: n1nc([nH]c1)-c2sc3nc4ccccc4cc3c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 97.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.497; 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 · 1170896