Molecule card · MolClass #14925

1916689

1916689: 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: 14925
InChIKey: GPPVYUKIFRXGEF-UHFFFAOYSA-N
Canonical SMILES: COc2nc(C)nc(NC(=O)NS(=O)(=O)NC1CCC(CN1)Br)n2
Standard InChI: InChI=1S/C11H12BrN7O4S/c1-6-14-9(17-11(15-6)23-2)16-10(20)19-24(21,22)18-8-4-3-7(12)5-13-8/h3-5H,1-2H3,(H,13,18)(H2,14,15,16,17,19,20)
Stored Murcko scaffold: n1cnc(nc1)N[CH]NSNc2ncccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.7; 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 · 1916689