Molecule card · MolClass #17962

1940451

1940451: 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: 17962
InChIKey: PGQDEXFPYGDLEK-UHFFFAOYSA-N
Canonical SMILES: O=C(NNc2nc(Nc1ccccc1)nc(n2)N3CCOCC3)Nc4ccc(cc4)Cl
Standard InChI: InChI=1S/C20H21ClN8O2/c21-14-6-8-16(9-7-14)23-20(30)28-27-18-24-17(22-15-4-2-1-3-5-15)25-19(26-18)29-10-12-31-13-11-29/h1-9H,10-13H2,(H2,23,28,30)(H2,22,24,25,26,27)
Stored Murcko scaffold: n1c(nc(nc1Nc2ccccc2)N3CCOCC3)NN[CH]Nc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.682; 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 · 1940451