Molecule card · MolClass #24952

8013-0283

8013-0283: 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: 8013-0283Compound aggregation · compound_name
MolClass ID: 24952
InChIKey: RWNPWOPGEUVXLG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(O))C2NC(CC(C)C)(C(=O)O)C3C(=O)N(C(=O)C23)c4ccccc4(OC)
Standard InChI: InChI=1S/C25H28N2O7/c1-13(2)12-25(24(31)32)19-18(20(26-25)14-8-7-11-17(34-4)21(14)28)22(29)27(23(19)30)15-9-5-6-10-16(15)33-3/h5-11,13,18-20,26,28H,12H2,1-4H3,(H,31,32)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
49643157#32907
7964704#39824
853338#40565
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147
847374#48439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.881; 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 · 8013-0283