Molecule card · MolClass #15846

3117987

3117987: 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: 15846
InChIKey: SRIZICIGFZNFNF-DYTRJAOYSA-N
Canonical SMILES: OCCN1CCOC2(O)(c4ccccc4(C(C=C12)=NS(=O)(=O)c3ccccc3))
Standard InChI: InChI=1S/C20H20N2O5S/c23-12-10-22-11-13-27-20(24)17-9-5-4-8-16(17)18(14-19(20)22)21-28(25,26)15-6-2-1-3-7-15/h1-9,14,23-24H,10-13H2/b21-18+
Stored Murcko scaffold: N(Sc1ccccc1)=C2C=C3NCCOC3c4ccccc24

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.841; 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 · 3117987