Molecule card · MolClass #13566

1921594

1921594: 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: 13566
InChIKey: KZHKHCREJUMKLO-ZSOIEALJSA-N
Canonical SMILES: CC(=NO)c2cc(CN1CCOCC1)c(O)c(O)c2(O)
Standard InChI: InChI=1S/C13H18N2O5/c1-8(14-19)10-6-9(11(16)13(18)12(10)17)7-15-2-4-20-5-3-15/h6,16-19H,2-5,7H2,1H3/b14-8-
Stored Murcko scaffold: O1CCN(Cc2ccccc2)CC1

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.

848477#44027
CCOC(=O)CCC(C#N)(N1CCOCC1)c1ccc(Cl)cc1#154210
Cl.CC1CN(CC(C)O1)Cc1cc(C)c(O)c(C)c1#154217

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.52; 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.

Xenopus Actin Polymerization
Dataset #12 · 1921594