Molecule card · MolClass #16980

1647041

1647041: 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: 16980
InChIKey: NZDRBVMWEIXLHA-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(Nc3nc1ccccc1c(NCc2ccco2)n3)
Standard InChI: InChI=1S/C20H18N4O/c1-14-7-2-4-10-17(14)22-20-23-18-11-5-3-9-16(18)19(24-20)21-13-15-8-6-12-25-15/h2-12H,13H2,1H3,(H2,21,22,23,24)
Stored Murcko scaffold: n1c(nc(NCc2occc2)c3ccccc13)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.

24807031#49401
22416035#49849

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.982; 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 · 1647041