Molecule card · MolClass #14780

3122526

3122526: 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: 14780
InChIKey: JHDWDHPYXXHNBE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CNc4ncnc3c4(nc2CCCCCn23)
Standard InChI: InChI=1S/C18H21N5/c1-13-6-8-14(9-7-13)11-19-17-16-18(21-12-20-17)23-10-4-2-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21)
Stored Murcko scaffold: n1cnc2c(nc3n2CCCCC3)c1NCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.982; 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 · 3122526