Molecule card · MolClass #3533

68931-03-3

68931-03-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3533
InChIKey: PYSAVFUPLJMDHW-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCOc1ccccc1(NC(=O)OC(C)CN(CC)CC)
Standard InChI: InChI=1S/C21H36N2O3/c1-5-8-9-10-13-16-25-20-15-12-11-14-19(20)22-21(24)26-18(4)17-23(6-2)7-3/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3,(H,22,24)
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.578; 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.

Toxicity Benchmark
Dataset #5 · 68931-03-3
Ames Categorization
Dataset #6 · 68931-03-3