Molecule card · MolClass #17416

3123290

3123290: 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: 17416
InChIKey: PWQQTPPZIXYVFH-CLFYSBASSA-N
Canonical SMILES: COc4ccc(C=CC(=O)Nc2c3CSCc3(nn2(c1cccc(c1)Cl)))cc4(OC)
Standard InChI: InChI=1S/C22H20ClN3O3S/c1-28-19-8-6-14(10-20(19)29-2)7-9-21(27)24-22-17-12-30-13-18(17)25-26(22)16-5-3-4-15(23)11-16/h3-11H,12-13H2,1-2H3,(H,24,27)/b9-7-
Stored Murcko scaffold: n1c2c(c(N[CH]C=Cc3ccccc3)n1-c4ccccc4)CSC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.932 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.127; 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 · 3123290