Molecule card · MolClass #14963

1974191

1974191: 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: 14963
InChIKey: SHDFWYSKHZWRBV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c(C)c(C(=O)OC)sc3(NC(=O)CSc2ncnc1c2(c(C)c(C)s1))
Standard InChI: InChI=1S/C19H19N3O5S3/c1-8-10(3)29-16-12(8)15(20-7-21-16)28-6-11(23)22-17-13(18(24)26-4)9(2)14(30-17)19(25)27-5/h7H,6H2,1-5H3,(H,22,23)
Stored Murcko scaffold: n1cnc(SC[CH]Nc2sccc2)c3ccsc13

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.

CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1ncnc2sc(C)c(C)c12#151372

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.474; 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 · 1974191