Molecule card · MolClass #17353

1974695

1974695: 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: 17353
InChIKey: LMQYMPQZUUCTTR-YBFXNURJSA-N
Canonical SMILES: CC5=NN(c1ccc(cc1)S(N)(=O)=O)C(=O)C5(=Cc2ccc(o2)c3ccc4COC(=O)c4(c3))
Standard InChI: InChI=1S/C23H17N3O6S/c1-13-19(22(27)26(25-13)16-4-7-18(8-5-16)33(24,29)30)11-17-6-9-21(32-17)14-2-3-15-12-31-23(28)20(15)10-14/h2-11H,12H2,1H3,(H2,24,29,30)/b19-11+
Stored Murcko scaffold: N1=CC(=Cc2oc(cc2)-c3ccc4c([CH]OC4)c3)[CH]N1c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.619; 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 · 1974695