Molecule card · MolClass #80530

KM 06623

KM 06623: 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

Imported compound names: KM 06623Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80530
InChIKey: NNUVYMJTYNLOMM-DOELHFPHSA-N
Canonical SMILES: CCO.CC(=NOC(=O)Nc1ccc(cc1)Cl)c2ccc3OCCc3(c2)
Standard InChI: InChI=1S/C17H15ClN2O3.C2H6O/c1-11(12-2-7-16-13(10-12)8-9-22-16)20-23-17(21)19-15-5-3-14(18)4-6-15;1-2-3/h2-7,10H,8-9H2,1H3,(H,19,21);3H,2H2,1H3/b20-11+;
Stored Murcko scaffold: N(O[CH]Nc1ccccc1)=Cc2ccc3OCCc3c2

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.

CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2.CCO#150827

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.12; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 06623