Molecule card · MolClass #4750

93793-83-0

93793-83-0: 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: 4750
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC(=O)NCCCOc1cccc(c1)CN2CCCCC2
Standard InChI: InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
Stored Murcko scaffold: c1ccc(cc1)CN2CCCCC2

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.

24#9155
26#9157
2845758#10332
7977005#32350
24802579#32568
4256625#33463
24789634#42034
24809802#48269
OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1#154685
CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
N#CC(N1CCCCC1)c1ccccc1#155010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.113; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 93793-83-0
Ames Categorization
Dataset #6 · 93793-83-0