Molecule card · MolClass #54785

RF 02175

RF 02175: 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 02175Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 54785
InChIKey: OXHGKPBUHMDNOH-IFRROFPPSA-N
Canonical SMILES: COC(=O)c2c(noc2(C(=O)NN=Cc1ccc([N+](=O)[O-])s1))c3c(cccc3Cl)Cl
Standard InChI: InChI=1S/C17H10Cl2N4O6S/c1-28-17(25)13-14(12-9(18)3-2-4-10(12)19)22-29-15(13)16(24)21-20-7-8-5-6-11(30-8)23(26)27/h2-7H,1H3,(H,21,24)/b20-7+
Stored Murcko scaffold: n1oc([CH]NN=Cc2sccc2)cc1-c3ccccc3

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.

COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NN=Cc1ccc([N+](=O)[O-])s1#151824

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.634; 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 · RF 02175