Molecule card · MolClass #21701

3289

3289: 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: 21701
InChIKey: XILBTDJSAIAPHB-HSZRJFAPSA-N
Canonical SMILES: COc1cc2CC(Cc2(cc1(OC)))(NC(=O)C(NCC(=O)O)C(C)C)C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C27H35N5O6/c1-15(2)23(30-14-22(33)34)25(35)32-27(11-18-9-20(37-3)21(38-4)10-19(18)12-27)26(36)31-13-16-5-7-17(8-6-16)24(28)29/h5-10,15,23,30H,11-14H2,1-4H3,(H3,28,29)(H,31,36)(H,32,35)(H,33,34)/t23-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1894#20365
1895#20366
3032#21451
3064#21483
4580#22920
4727#23059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.049; 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 · 3289