Molecule card · MolClass #14889

1632338

1632338: 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: 14889
InChIKey: HWAJWQPJGFVSCF-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CC2CCCCN2(O1))C3CCN(CC3)c4ccc(nn4)Cl
Standard InChI: InChI=1S/C18H26ClN5O2/c19-16-4-5-17(22-21-16)23-9-6-13(7-10-23)18(25)20-12-15-11-14-3-1-2-8-24(14)26-15/h4-5,13-15H,1-3,6-12H2,(H,20,25)
Stored Murcko scaffold: n1nc(ccc1)N2CCC([CH]NCC3ON4CCCCC4C3)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.06; 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 · 1632338