Molecule card · MolClass #15564

1983008

1983008: 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: 15564
InChIKey: NJYKWWKRTGICGQ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC2(CCCC2)c4nnnn4(c3ccccc3(C))
Standard InChI: InChI=1S/C20H23N5O/c1-15-8-3-4-11-18(15)25-19(22-23-24-25)20(12-5-6-13-20)21-16-9-7-10-17(14-16)26-2/h3-4,7-11,14,21H,5-6,12-13H2,1-2H3
Stored Murcko scaffold: n1nc(n(n1)-c2ccccc2)C3(Nc4ccccc4)CCCC3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.492; 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 · 1983008