Molecule card · MolClass #13773

3092688

3092688: 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: 13773
InChIKey: ZFESVAUSMXSORV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=CCC(c1ccncc1)N(C2)S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C20H22N2O4S/c1-3-26-20(23)17-6-9-19(16-10-12-21-13-11-16)22(14-17)27(24,25)18-7-4-15(2)5-8-18/h4-8,10-13,19H,3,9,14H2,1-2H3
Stored Murcko scaffold: n1ccc(cc1)C2N(Sc3ccccc3)CC=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: 6; 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: 84.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.64; 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 · 3092688