Molecule card · MolClass #16436

1986355

1986355: 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: 16436
InChIKey: DLXALVRVZFBASU-UHFFFAOYSA-N
Canonical SMILES: CCOC3NC(C)CCC3(c1noc(n1)c2ccccc2Cl)
Standard InChI: InChI=1S/C16H14ClN3O2/c1-3-21-15-12(9-8-10(2)18-15)14-19-16(22-20-14)11-6-4-5-7-13(11)17/h4-9H,3H2,1-2H3
Stored Murcko scaffold: n1cccc(c1)-c2noc(n2)-c3ccccc3

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.

3-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine#2379
648645#11077

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.921; 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 · 1986355