Molecule card · MolClass #18117

1867988

1867988: 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: 18117
InChIKey: BCGJJEZJPSFDFT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)C(CC(C)N2S(=O)(=O)c3cccc(c3)Cl)c4ccccc4
Standard InChI: InChI=1S/C23H22ClNO2S/c1-16-11-12-23-22(13-16)21(18-7-4-3-5-8-18)14-17(2)25(23)28(26,27)20-10-6-9-19(24)15-20/h3-13,15,17,21H,14H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)N2c3ccccc3C(c4ccccc4)CC2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.946 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.344; 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 · 1867988