Molecule card · MolClass #15476

2068945

2068945: 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: 15476
InChIKey: XSOUZCVFQGFOHW-UHFFFAOYSA-N
Canonical SMILES: C=CCn3c(COc2cccc1CCC(C)Nc12)nnc3SC
Standard InChI: InChI=1S/C17H18N4OS/c1-4-10-21-15(19-20-17(21)23-3)11-22-14-7-5-6-13-9-8-12(2)18-16(13)14/h4-9H,1,10-11H2,2-3H3
Stored Murcko scaffold: n1nc([nH]c1)COc2cccc3cccnc23

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.225; 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 · 2068945