Molecule card · MolClass #14323

3068900

3068900: 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: 14323
InChIKey: XIGGHCRGTKBWCI-UHFFFAOYSA-N
Canonical SMILES: COc4cc5CCN(Cc2c(c1ccccc1s2)Cl)C(C3CC3)c5(cc4(O))
Standard InChI: InChI=1S/C22H22ClNO2S/c1-26-18-10-14-8-9-24(22(13-6-7-13)16(14)11-17(18)25)12-20-21(23)15-4-2-3-5-19(15)27-20/h2-5,10-11,13,22,25H,6-9,12H2,1H3
Stored Murcko scaffold: s1c2ccccc2cc1CN3CCc4ccccc4C3C5CC5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.388; 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 · 3068900