Molecule card · MolClass #81175

RH 01877

RH 01877: 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: RH 01877Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81175
InChIKey: DLVRZKNJBLXOCM-LUAWRHEFSA-N
Canonical SMILES: O=C(OCCc1ccccc1(C=C[N+](=O)[O-]))c2ccc(cc2)Cl
Standard InChI: InChI=1S/C17H14ClNO4/c18-16-7-5-15(6-8-16)17(20)23-12-10-14-4-2-1-3-13(14)9-11-19(21)22/h1-9,11H,10,12H2/b11-9-
Stored Murcko scaffold: O([CH]c1ccccc1)CCc2ccccc2

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.

133-18-6#7337
49822247#34463
RH 01881#67916
RH 01876#81174
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1#151831
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(Cl)cc1#151832
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(F)cc1#151833
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1.OC(=O)C=CC(O)=O#156011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.613; 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 · RH 01877