Molecule card · MolClass #17948

1281740

1281740: 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: 17948
InChIKey: QUALFSZJBIHUOT-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)n2nc3ccc(cc3(n2))NC(NC(=O)c4ccccc4Cl)=S
Standard InChI: InChI=1S/C22H18ClN5O2S/c1-2-30-16-10-8-15(9-11-16)28-26-19-12-7-14(13-20(19)27-28)24-22(31)25-21(29)17-5-3-4-6-18(17)23/h3-13H,2H2,1H3,(H2,24,25,29,31)
Stored Murcko scaffold: n1c2ccc(cc2nn1-c3ccccc3)N[CH]N[CH]c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.93 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.953; 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 · 1281740