Molecule card · MolClass #18038

3026387

3026387: 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: 18038
InChIKey: WAFZUFYLKGFMDT-LIMNOBDPSA-N
Canonical SMILES: O=C(Cn3cc(C=Nn1cnnc1)c2ccccc23)Nc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C20H16N6O3/c27-20(24-15-5-6-18-19(7-15)29-13-28-18)10-25-9-14(8-23-26-11-21-22-12-26)16-3-1-2-4-17(16)25/h1-9,11-12H,10,13H2,(H,24,27)/b23-8+
Stored Murcko scaffold: n1ncn(N=Cc2cn(c3ccccc23)C[CH]Nc4ccc5OCOc5c4)c1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.143; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3026387