Molecule card · MolClass #16989

1648314

1648314: 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: 16989
InChIKey: PWWDXWPNCNYPHW-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc3ncc4CCc2ccccc2c4(n3)
Standard InChI: InChI=1S/C19H15ClN4O/c20-14-7-9-15(10-8-14)22-19(25)24-18-21-11-13-6-5-12-3-1-2-4-16(12)17(13)23-18/h1-4,7-11H,5-6H2,(H2,21,22,23,24,25)
Stored Murcko scaffold: n1cc2c(nc1N[CH]Nc3ccccc3)-c4ccccc4CC2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.327; 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 · 1648314