Molecule card · MolClass #17532

2066929

2066929: 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: 17532
InChIKey: CDNKYJOGXQXCPL-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccccc1)c(OC(=O)C2CC2)c3S(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C20H18N2O4S/c1-14-18(27(24,25)17-10-6-3-7-11-17)19(26-20(23)15-12-13-15)22(21-14)16-8-4-2-5-9-16/h2-11,15H,12-13H2,1H3
Stored Murcko scaffold: n1cc(Sc2ccccc2)c(O[CH]C3CC3)n1-c4ccccc4

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: 3; 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: 86.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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 · 2066929