Molecule card · MolClass #17987

1977098

1977098: 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: 17987
InChIKey: JLWCHQXLFALNBY-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)OCC(=O)Oc2cccc(c2)NC3=NS(=O)(=O)c4ccccc34
Standard InChI: InChI=1S/C22H18N2O5S/c1-15-6-4-8-17(12-15)28-14-21(25)29-18-9-5-7-16(13-18)23-22-19-10-2-3-11-20(19)30(26,27)24-22/h2-13H,14H2,1H3,(H,23,24)
Stored Murcko scaffold: n1sc2ccccc2c1Nc3cccc(O[CH]COc4ccccc4)c3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.008; 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 · 1977098