Molecule card · MolClass #81025

JFD 02551

JFD 02551: 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: JFD 02551Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81025
InChIKey: IAIGHDCQMCAMFK-LQKURTRISA-N
Canonical SMILES: COc3cc(CCC(C)=NOC(=O)c1ccc(cc1)[N+](=O)[O-])ccc3(OCc2ccc(c(c2)Cl)Cl)
Standard InChI: InChI=1S/C25H22Cl2N2O6/c1-16(28-35-25(30)19-7-9-20(10-8-19)29(31)32)3-4-17-6-12-23(24(14-17)33-2)34-15-18-5-11-21(26)22(27)13-18/h5-14H,3-4,15H2,1-2H3/b28-16+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=CCCc2ccc(OCc3ccccc3)cc2

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.

COc1cc(CCC(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1#151801

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.716; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 02551