Molecule card · MolClass #18355

1975679

1975679: 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: 18355
InChIKey: RSINFKKJEMUWHT-GZTJUZNOSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C=C3C(=O)NC(=Nc2ccc(C)cc2)S3
Standard InChI: InChI=1S/C19H18N2O3S/c1-12-4-6-14(7-5-12)20-19-21-18(22)17(25-19)11-13-10-15(23-2)8-9-16(13)24-3/h4-11H,1-3H3,(H,20,21,22)/b17-11+
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=Cc3ccccc3

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.

2069020#16161
1971446#16311

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: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.268; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1975679