Molecule card · MolClass #15351

1968286

1968286: 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: 15351
InChIKey: XSMOHCVUSLHKFH-SNAWJCMRSA-N
Canonical SMILES: O=C(NNC(=O)c2csc(Cn1cnc(c1Cl)Cl)n2)OCC=CCOCc3ccccc3
Standard InChI: InChI=1S/C20H19Cl2N5O4S/c21-17-18(22)27(13-23-17)10-16-24-15(12-32-16)19(28)25-26-20(29)31-9-5-4-8-30-11-14-6-2-1-3-7-14/h1-7,12-13H,8-11H2,(H,25,28)(H,26,29)/b5-4+
Stored Murcko scaffold: n1ccn(c1)Cc2nc(cs2)[CH]NN[CH]OCC=CCOCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.593; 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 · 1968286