Molecule card · MolClass #17775

1942181

1942181: 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: 17775
InChIKey: NSNRNCRPSJSIRI-KNTRCKAVSA-N
Canonical SMILES: Cc1ccc(C)c(c1)S(=O)(=O)N=C2C=CC(=O)c3ccccc23
Standard InChI: InChI=1S/C18H15NO3S/c1-12-7-8-13(2)18(11-12)23(21,22)19-16-9-10-17(20)15-6-4-3-5-14(15)16/h3-11H,1-2H3/b19-16+
Stored Murcko scaffold: N(Sc1ccccc1)=C2C=C[CH]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.

24813984#49301
24814501#49302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 71.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.99; 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 · 1942181