Molecule card · MolClass #16834

3121649

3121649: 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: 16834
InChIKey: HLGUIBDVHVBCIR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CNC(=O)c3cnn4c(O)cc(CSc2ccc(cc2)Cl)nc34
Standard InChI: InChI=1S/C22H19ClN4O2S/c1-14-2-4-15(5-3-14)11-24-22(29)19-12-25-27-20(28)10-17(26-21(19)27)13-30-18-8-6-16(23)7-9-18/h2-10,12,28H,11,13H2,1H3,(H,24,29)
Stored Murcko scaffold: n1cc([CH]NCc2ccccc2)c3nc(ccn13)CSc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.932 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 3121649