Molecule card · MolClass #17444

3031923

3031923: 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: 17444
InChIKey: PDQRFQWSMWAHMU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4ccc(CSc2nc(nc1c2(C(=O)N(C)C(=O)N1(C)))c3cccs3)o4
Standard InChI: InChI=1S/C19H16N4O5S2/c1-22-15-13(17(24)23(2)19(22)26)16(21-14(20-15)12-5-4-8-29-12)30-9-10-6-7-11(28-10)18(25)27-3/h4-8H,9H2,1-3H3
Stored Murcko scaffold: n1c(nc2N[CH]N[CH]c2c1SCc3occc3)-c4sccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.192; 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 · 3031923