Molecule card · MolClass #18443

1630339

1630339: 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: 18443
InChIKey: HPJAYXIXERBYGU-UHFFFAOYSA-N
Canonical SMILES: OCCNc1nc(nc(n1)Cl)N2CCC(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C17H22ClN5O/c18-15-20-16(19-8-11-24)22-17(21-15)23-9-6-14(7-10-23)12-13-4-2-1-3-5-13/h1-5,14,24H,6-12H2,(H,19,20,21,22)
Stored Murcko scaffold: n1cnc(nc1)N2CCC(Cc3ccccc3)CC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.843 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.972; 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 · 1630339