Molecule card · MolClass #15719

1946371

1946371: 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: 15719
InChIKey: VOCHIYSWMYFDAD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CSc5nnc4N(c1ccc(cc1)OC)C(=O)c3c2CC(C)(C)OCc2sc3n45
Standard InChI: InChI=1S/C22H22N4O5S2/c1-22(2)9-14-15(10-31-22)33-19-17(14)18(28)25(12-5-7-13(29-3)8-6-12)20-23-24-21(26(19)20)32-11-16(27)30-4/h5-8H,9-11H2,1-4H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCOC4

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.

856632#28648
858314#39389
7966718#43158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 141.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.387; 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 · 1946371