Molecule card · MolClass #18356

3119416

3119416: 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: 18356
InChIKey: GEYFJCCZUVRBIS-OQLLNIDSSA-N
Canonical SMILES: C=CCn3cc(C=C1C(=O)N(CC(=O)OC)C(=O)S1)c2ccccc23
Standard InChI: InChI=1S/C18H16N2O4S/c1-3-8-19-10-12(13-6-4-5-7-14(13)19)9-15-17(22)20(18(23)25-15)11-16(21)24-2/h3-7,9-10H,1,8,11H2,2H3/b15-9+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2c[nH]c3ccccc23

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.472; 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 · 3119416