Molecule card · MolClass #15801

1911090

1911090: 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: 15801
InChIKey: RHHWCYPZPOYZKN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c4nc2n(ccs2)c4(C=C3C(=O)OC(C)(C)OC3(=O))
Standard InChI: InChI=1S/C19H16N2O4S/c1-11-4-6-12(7-5-11)15-14(21-8-9-26-18(21)20-15)10-13-16(22)24-19(2,3)25-17(13)23/h4-10H,1-3H3
Stored Murcko scaffold: n1c2sccn2c(C=C3[CH]OCO[CH]3)c1-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.825; 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 · 1911090