Molecule card · MolClass #16256

1941829

1941829: 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: 16256
InChIKey: NJLRAQHHXHELIC-YYADALCUSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N=C2C=C(C(=O)c3ccccc23)n5cnc4ccccc45
Standard InChI: InChI=1S/C24H17N3O3S/c1-16-10-12-17(13-11-16)31(29,30)26-21-14-23(24(28)19-7-3-2-6-18(19)21)27-15-25-20-8-4-5-9-22(20)27/h2-15H,1H3/b26-21+
Stored Murcko scaffold: N(Sc1ccccc1)=C2C=C([CH]c3ccccc23)n4cnc5ccccc54

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.795; 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 · 1941829