Molecule card · MolClass #15765

1493372

1493372: 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: 15765
InChIKey: LEVARFIWAWESAO-UHFFFAOYSA-N
Canonical SMILES: Nc3nc(CN2C(=O)Oc1ccccc12)nc(n3)N4CCOCC4
Standard InChI: InChI=1S/C15H16N6O3/c16-13-17-12(18-14(19-13)20-5-7-23-8-6-20)9-21-10-3-1-2-4-11(10)24-15(21)22/h1-4H,5-9H2,(H2,16,17,18,19)
Stored Murcko scaffold: n1cnc(nc1N2CCOCC2)CN3[CH]Oc4ccccc43

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.689; 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 · 1493372