Molecule card · MolClass #15237

2067625

2067625: 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: 15237
InChIKey: MWEBTRAFRKXWQA-UHFFFAOYSA-N
Canonical SMILES: CCCc3nnc1n3(N=C(CS1)c2ccc(OC)c(c2)OC)
Standard InChI: InChI=1S/C15H18N4O2S/c1-4-5-14-16-17-15-19(14)18-11(9-22-15)10-6-7-12(20-2)13(8-10)21-3/h6-8H,4-5,9H2,1-3H3
Stored Murcko scaffold: n1nc2SCC(=Nn2c1)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.

14727901#35331
RH 01057#80614

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 86.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.312; 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 · 2067625