Molecule card · MolClass #18399

1916760

1916760: 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: 18399
InChIKey: QJQSPTVEXCJFPB-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(NS(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1)
Standard InChI: InChI=1S/C14H17N5O4S/c1-9-8-10(2)16-13(15-9)17-14(20)19-24(21,22)18-11-6-4-5-7-12(11)23-3/h4-8,18H,1-3H3,(H2,15,16,17,19,20)
Stored Murcko scaffold: n1cccnc1N[CH]NSNc2ccccc2

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: 130.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.415; 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 · 1916760