Molecule card · MolClass #16137

1534553

1534553: 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: 16137
InChIKey: QDONBTCJCBGXAN-UHFFFAOYSA-N
Canonical SMILES: OC=4c1ccccc1C5=Nc2ccccc2SC(c3ccco3)C=45
Standard InChI: InChI=1S/C20H13NO2S/c22-19-13-7-2-1-6-12(13)18-17(19)20(15-9-5-11-23-15)24-16-10-4-3-8-14(16)21-18/h1-11,20,22H
Stored Murcko scaffold: N=1c2ccccc2SC(c3occc3)C4=Cc5ccccc5C14

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.715; 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 · 1534553