Molecule card · MolClass #16271

3033102

3033102: 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: 16271
InChIKey: REWJDIOZXGHQCG-UHFFFAOYSA-N
Canonical SMILES: COc5ccccc5(Nc1nc3c(nnn3(c2ccccc12))S(=O)(=O)c4c(C)cc(C)cc4(C))
Standard InChI: InChI=1S/C25H23N5O3S/c1-15-13-16(2)22(17(3)14-15)34(31,32)25-24-27-23(26-19-10-6-8-12-21(19)33-4)18-9-5-7-11-20(18)30(24)29-28-25/h5-14H,1-4H3,(H,26,27)
Stored Murcko scaffold: n1nn2c(nc(Nc3ccccc3)c4ccccc42)c1Sc5ccccc5

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.

22402140#39837
22402390#43215
24823855#47279

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.546; 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 · 3033102