Molecule card · MolClass #21071

2641

2641: 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: 21071
InChIKey: FILHRDIXAYLUHH-GXUCBEMESA-N
Canonical SMILES: CC(C)=CC(=O)CC3C(=O)OC2CC4(C)(C5=CCC1C(C)(CCC(OC(C)=O)C1(C)(C(=O)O))C5(CCC4(C)(C23)))
Standard InChI: InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21?,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
3499#21898
4407#22755

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.689 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.443; 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 · 2641