Molecule card · MolClass #16221

1936926

1936926: 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: 16221
InChIKey: UMVQUYUBUNAPGM-XSFVSMFZSA-N
Canonical SMILES: O=[N+]([O-])c4cccc(C=NNc1cc(nc(n1)N2CCCC2)N3CCCC3)c4
Standard InChI: InChI=1S/C19H23N7O2/c27-26(28)16-7-5-6-15(12-16)14-20-23-17-13-18(24-8-1-2-9-24)22-19(21-17)25-10-3-4-11-25/h5-7,12-14H,1-4,8-11H2,(H,21,22,23)/b20-14+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(c2)N3CCCC3)N4CCCC4

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.

24813303#49307
17433662#50739
17412635#50968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 99.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.658; 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 · 1936926