Molecule card · MolClass #17714

3125281

3125281: 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: 17714
InChIKey: QMQOFWDQTCROMA-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(C(=O)CN2C=NS(=O)(=O)c1ccccc12)
Standard InChI: InChI=1S/C16H14N2O4S/c1-22-15-8-4-2-6-12(15)14(19)10-18-11-17-23(20,21)16-9-5-3-7-13(16)18/h2-9,11H,10H2,1H3
Stored Murcko scaffold: N=1Sc2ccccc2N(C1)C[CH]c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.623; 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 · 3125281