Molecule card · MolClass #17957

1174162

1174162: 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: 17957
InChIKey: RAWTZSRLNMWBDC-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C2CC(=O)NC(=C2(C#N))SCC(=O)OCc3ccccc3
Standard InChI: InChI=1S/C23H22N2O5S/c1-2-29-20-10-16(8-9-19(20)26)17-11-21(27)25-23(18(17)12-24)31-14-22(28)30-13-15-6-4-3-5-7-15/h3-10,17,26H,2,11,13-14H2,1H3,(H,25,27)
Stored Murcko scaffold: O([CH]CSC1=CC(c2ccccc2)C[CH]N1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.002; 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 · 1174162