Molecule card · MolClass #15875

1971322

1971322: 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: 15875
InChIKey: OVQAXSUDTKWEAP-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c3c1CCCCc1sc3(n2))SCC(=O)Nc4ccc(cc4)S(N)(=O)=O
Standard InChI: InChI=1S/C19H20N4O3S3/c1-11-21-18(17-14-4-2-3-5-15(14)28-19(17)22-11)27-10-16(24)23-12-6-8-13(9-7-12)29(20,25)26/h6-9H,2-5,10H2,1H3,(H,23,24)(H2,20,25,26)
Stored Murcko scaffold: n1cnc(SC[CH]Nc2ccccc2)c3c1sc4c3CCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.655; 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 · 1971322