Molecule card · MolClass #14472

3221314

3221314: 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: 14472
InChIKey: SQJJKYFBOXELJZ-IFXJQAMLSA-N
Canonical SMILES: Nc3ccccc3(NC(=O)C1=CC(CC(OCCCCO)O1)c2cccs2)
Standard InChI: InChI=1S/C20H24N2O4S/c21-15-6-1-2-7-16(15)22-20(24)17-12-14(18-8-5-11-27-18)13-19(26-17)25-10-4-3-9-23/h1-2,5-8,11-12,14,19,23H,3-4,9-10,13,21H2,(H,22,24)/t14-,19+/m0/s1
Stored Murcko scaffold: O1C([CH]Nc2ccccc2)=CC(c3sccc3)CC1

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.825; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3221314