Molecule card · MolClass #3194

173450-39-0

173450-39-0: 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: 3194
InChIKey: ZFVUXWHEALDAJN-UHFFFAOYSA-N
Canonical SMILES: CCOCCOC(=O)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OCCOCC
Standard InChI: InChI=1S/C23H30N2O6/c1-3-28-9-11-30-22(26)18-14-16(5-7-20(18)24)13-17-6-8-21(25)19(15-17)23(27)31-12-10-29-4-2/h5-8,14-15H,3-4,9-13,24-25H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.55; 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 · 173450-39-0