Molecule card · MolClass #16697

1922104

1922104: 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: 16697
InChIKey: KKOKCOUANOSQOL-UHFFFAOYSA-N
Canonical SMILES: COc3nc(C)nc(NC(=O)NS(=O)(=O)N(Cc1ccccc1)C2CCCNC2)n3
Standard InChI: InChI=1S/C18H19N7O4S/c1-13-20-16(23-18(21-13)29-2)22-17(26)24-30(27,28)25(15-9-6-10-19-11-15)12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H2,20,21,22,23,24,26)
Stored Murcko scaffold: n1cnc(nc1)N[CH]NSN(c2cnccc2)Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.345; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1922104