Molecule card · MolClass #24807

C202-0179

C202-0179: 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: C202-0179Compound aggregation · compound_name
MolClass ID: 24807
InChIKey: MAEYKCMCBIYDLN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC3(NC(c1ccc(C)cc1)C2C(=O)N(C(=O)C23)c4ccccc4Cl)(C(=O)O)
Standard InChI: InChI=1S/C24H25ClN2O4/c1-13(2)12-24(23(30)31)19-18(20(26-24)15-10-8-14(3)9-11-15)21(28)27(22(19)29)17-7-5-4-6-16(17)25/h4-11,13,18-20,26H,12H2,1-3H3,(H,30,31)
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.

8013-0283#24952
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.92 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.784; 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.

Compound aggregation
Dataset #16 · C202-0179