Molecule card · MolClass #16542

1939023

1939023: 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: 16542
InChIKey: YTXHUUVFRIKDJR-UFFVCSGVSA-N
Canonical SMILES: COc1ccc2OC(=O)C(Cc2(c1))c4csc(N=Cc3ccccc3(O))n4
Standard InChI: InChI=1S/C20H14N2O4S/c1-25-14-6-7-18-13(8-14)9-15(19(24)26-18)16-11-27-20(22-16)21-10-12-4-2-3-5-17(12)23/h2-11,23H,1H3/b21-10+
Stored Murcko scaffold: N(=Cc1ccccc1)c2nc(cs2)C=3[CH]Oc4ccccc4C3

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: 3; 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: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.972; 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 · 1939023