Molecule card · MolClass #17017

1137376

1137376: 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: 17017
InChIKey: BRCTWXMOYNLOJQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)c2csc(n2)C3Cc4ccccc4(OC3(=O))
Standard InChI: InChI=1S/C20H15NO2S/c1-12-7-8-13(2)15(9-12)17-11-24-19(21-17)16-10-14-5-3-4-6-18(14)23-20(16)22/h3-11H,1-2H3
Stored Murcko scaffold: n1c(scc1-c2ccccc2)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.

17504456#35091
17505394#47556

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.173; 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 · 1137376