Molecule card · MolClass #16449

1908150

1908150: 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: 16449
InChIKey: GADSUBGTXXYTFE-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(c2c(C)nn(c1ccc(cc1)Cl)c2(O))n(n3)c4ccccc4
Standard InChI: InChI=1S/C20H17ClN4O/c1-13-12-18(24(22-13)16-6-4-3-5-7-16)19-14(2)23-25(20(19)26)17-10-8-15(21)9-11-17/h3-12,26H,1-2H3
Stored Murcko scaffold: n1ccc(-c2cnn(c2)-c3ccccc3)n1-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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.287; 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 · 1908150