Molecule card · MolClass #16245

1978376

1978376: 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: 16245
InChIKey: XNWDEGIRZKNSCU-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(OC(=O)c1cccs1))C4C(C#N)=C(N)OC=3CCCC(=O)C=34
Standard InChI: InChI=1S/C22H18N2O5S/c1-27-17-10-12(7-8-15(17)29-22(26)18-6-3-9-30-18)19-13(11-23)21(24)28-16-5-2-4-14(25)20(16)19/h3,6-10,19H,2,4-5,24H2,1H3
Stored Murcko scaffold: O1C=CC(c2ccc(O[CH]c3sccc3)cc2)C=4[CH]CCCC14

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.26; 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 · 1978376