Molecule card · MolClass #81155

RF 01707

RF 01707: 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: RF 01707Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81155
InChIKey: WAZFEUCDNHWLAQ-ULJHMMPZSA-N
Canonical SMILES: Cc1onc(c1C(=O)ON=C(c2c(cccc2Cl)Cl)[N+](=O)[O-])c3c(cccc3Cl)Cl
Standard InChI: InChI=1S/C18H9Cl4N3O5/c1-8-13(16(23-29-8)14-9(19)4-2-5-10(14)20)18(26)30-24-17(25(27)28)15-11(21)6-3-7-12(15)22/h2-7H,1H3/b24-17-
Stored Murcko scaffold: N(O[CH]c1conc1-c2ccccc2)=Cc3ccccc3

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.

1953745#18206
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[O-]#151823
COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154943

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.582; 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 · RF 01707