Molecule card · MolClass #24630

2082-0084

2082-0084: 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: 2082-0084Compound aggregation · compound_name
MolClass ID: 24630
InChIKey: YYQCVYRKFYHACP-WJDWOHSUSA-N
Canonical SMILES: C=CCOc3ccccc3(C=C2C(=O)NN(c1ccc(C)c(c1)Cl)C2(=O))
Standard InChI: InChI=1S/C20H17ClN2O3/c1-3-10-26-18-7-5-4-6-14(18)11-16-19(24)22-23(20(16)25)15-9-8-13(2)17(21)12-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)/b16-11-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]NN([CH]2)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.

1950334#16743
1923886#17116
ZINC03002579#23567
49645156#30266
24803505#30375
24803698#46822
24821779#48583
24786856#48590
COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.457; 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.

Compound aggregation
Dataset #16 · 2082-0084