Molecule card · MolClass #5501

57470-96-9

57470-96-9: 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: 5501
InChIKey: ISAGWVHNBWLXLM-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O
Standard InChI: InChI=1S/C18H29N3O4/c1-6-19-17(24)21-13-7-8-16(15(9-13)12(2)22)25-11-14(23)10-20-18(3,4)5/h7-9,14,20,23H,6,10-11H2,1-5H3,(H2,19,21,24)
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.373; 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 · 57470-96-9
Ames Categorization
Dataset #6 · 57470-96-9