Molecule card · MolClass #5297

55792-21-7

55792-21-7: 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: 5297
InChIKey: VQRKVYYIQBNKGQ-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCOc2ccccc2(NC(=O)OCCN1CCCCC1)
Standard InChI: InChI=1S/C21H34N2O3/c1-2-3-4-5-11-17-25-20-13-8-7-12-19(20)22-21(24)26-18-16-23-14-9-6-10-15-23/h7-8,12-13H,2-6,9-11,14-18H2,1H3,(H,22,24)
Stored Murcko scaffold: O([CH]Nc1ccccc1)CCN2CCCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.136; 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 · 55792-21-7
Ames Categorization
Dataset #6 · 55792-21-7