Molecule card · MolClass #21898

3499

3499: 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

MolClass ID: 21898
InChIKey: PGGDNFLHYMDIRS-QYWQWFLASA-N
Canonical SMILES: CC(C)=CC(=O)CC3C(=O)OC2CC4(C)(C5=CCC1C(C)(CCC(OC(C)=O)C1(C)(C(=O)O))C5(CC(O)C4(C)(C23)))
Standard InChI: InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1
Stored Murcko scaffold: O1[CH]CC2C1CC3C4=CCC5CCCCC5C4CCC32

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.

334#18847
2641#21071
4407#22755

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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.

Thrombin Molecule Binding
Dataset #14 · 3499