Molecule card · MolClass #14942

2068720

2068720: 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: 14942
InChIKey: PTDOGUKLBPGEGZ-UHFFFAOYSA-N
Canonical SMILES: C1CNCC(C1)CNc4ncnc3c4(cnn3(Cc2ccc(cc2)Cl))
Standard InChI: InChI=1S/C18H15ClN6/c19-15-5-3-13(4-6-15)11-25-18-16(10-24-25)17(22-12-23-18)21-9-14-2-1-7-20-8-14/h1-8,10,12H,9,11H2,(H,21,22,23)
Stored Murcko scaffold: n1cccc(c1)CNc2ncnc3c2cnn3Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.841; 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 · 2068720