Molecule card · MolClass #15836

1353162

1353162: 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: 15836
InChIKey: BPCQOMUEZRYZIL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C(=O)OCC)sc2(NC(=O)CSc1nnc(C)s1)
Standard InChI: InChI=1S/C16H19N3O5S3/c1-5-23-14(21)11-8(3)12(15(22)24-6-2)27-13(11)17-10(20)7-25-16-19-18-9(4)26-16/h5-7H2,1-4H3,(H,17,20)
Stored Murcko scaffold: n1nc(sc1)SC[CH]Nc2sccc2

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.419; 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 · 1353162