Molecule card · MolClass #16841

3122021

3122021: 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: 16841
InChIKey: KPJQQNCTUBPHJL-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)NCc1nc(N)n(n1)C(=O)Nc2ccccc2(OC))
Standard InChI: InChI=1S/C19H21N7O4/c1-29-14-9-5-3-7-12(14)22-18(27)21-11-16-24-17(20)26(25-16)19(28)23-13-8-4-6-10-15(13)30-2/h3-10H,11H2,1-2H3,(H,23,28)(H2,20,24,25)(H2,21,22,27)
Stored Murcko scaffold: n1cn(nc1CN[CH]Nc2ccccc2)[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.254; 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 · 3122021