Molecule card · MolClass #15929

1986422

1986422: 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: 15929
InChIKey: HKHWCZRRFQDEED-UHFFFAOYSA-N
Canonical SMILES: O=C1CC(CN1S(=O)(=O)c2cccc(c2)C(=O)Nc4nnc(C3CC3)s4)c5ccccc5
Standard InChI: InChI=1S/C22H20N4O4S2/c27-19-12-17(14-5-2-1-3-6-14)13-26(19)32(29,30)18-8-4-7-16(11-18)20(28)23-22-25-24-21(31-22)15-9-10-15/h1-8,11,15,17H,9-10,12-13H2,(H,23,25,28)
Stored Murcko scaffold: n1nc(sc1N[CH]c2cccc(SN3[CH]CC(c4ccccc4)C3)c2)C5CC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.568; 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 · 1986422