Molecule card · MolClass #81835

Arformoterol

Arformoterol: 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: 81835
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Canonical SMILES: COc1ccc(cc1)CC(C)NCC(O)c2ccc(O)c(c2)NC=O
Standard InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCNCCc2ccccc2

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 00102#156
LOPAC 00926#446
LOPAC 00907#490
LOPAC 01181#962
LOPAC 01196#1033
LOPAC 00162#1136
Ritodrine hydrochloride#1672
11957546#9468
3040551#9591
71754#9663
2436#9726
Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC#153657
Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1#153948
Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1#154054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.212; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM264