Molecule card · MolClass #4440

81542-82-7

81542-82-7: 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: 4440
InChIKey: PYXBIIXXYVBVLU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NCC(O)COc2ccc(O)cc2(C1CCCC1)
Standard InChI: InChI=1S/C18H29NO3/c1-18(2,3)19-11-15(21)12-22-17-9-8-14(20)10-16(17)13-6-4-5-7-13/h8-10,13,15,19-21H,4-7,11-12H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2CCCC2

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.

LOPAC 00348#267
Penbutolol sulfate#2006
Nitrocaramiphen hydrochloride#2040
848287#40860
CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153756
Cl.[O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN(CC)CC#155170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.765; 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 · 81542-82-7