Molecule card · MolClass #15791

1933888

1933888: 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: 15791
InChIKey: QLOKSMCRLVXNHJ-RGVLZGJSSA-N
Canonical SMILES: COc3ccc(C=NNc1cc(ncn1)N2CCOCC2)c(c3)OC
Standard InChI: InChI=1S/C17H21N5O3/c1-23-14-4-3-13(15(9-14)24-2)11-20-21-16-10-17(19-12-18-16)22-5-7-25-8-6-22/h3-4,9-12H,5-8H2,1-2H3,(H,18,19,21)/b20-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc(c2)N3CCOCC3

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: 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: 81.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.127; 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 · 1933888