Molecule card · MolClass #18290

1979215

1979215: 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: 18290
InChIKey: NNOUOSINTDIUPV-FSJBWODESA-N
Canonical SMILES: COc4cccc(C=NNC(=O)c2nnn(c2(CN1CCCCCC1))c3nonc3(N))c4(OC)
Standard InChI: InChI=1S/C21H27N9O4/c1-32-16-9-7-8-14(18(16)33-2)12-23-25-21(31)17-15(13-29-10-5-3-4-6-11-29)30(28-24-17)20-19(22)26-34-27-20/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccccc3)CN4CCCCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.515; 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 · 1979215