Molecule card · MolClass #18519

1969030

1969030: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18519
InChIKey: DHHHIKFPVIYECX-DUNXGEAOSA-N
Canonical SMILES: OC(=O)C=Cc1ccc(cc1)C=NNC(=O)c3csc(CS(=O)(=O)Cc2ccco2)n3
Standard InChI: InChI=1S/C20H17N3O6S2/c24-19(25)8-7-14-3-5-15(6-4-14)10-21-23-20(26)17-11-30-18(22-17)13-31(27,28)12-16-2-1-9-29-16/h1-11H,12-13H2,(H,23,26)(H,24,25)/b8-7+,21-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2nc(sc2)CSCc3occc3

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.037; 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 · 1969030