Molecule card · MolClass #20566

2099

2099: 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: 20566
InChIKey: ASRYKRVWPDUVJA-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)Cc7ccccc7(c2ccc(cc2)N5CCc6c(nn(c3ccc4onc(N)c4(c3))c6(C5(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C32H30F3N7O2/c1-39-14-16-40(17-15-39)19-21-4-2-3-5-24(21)20-6-8-22(9-7-20)41-13-12-25-28(31(41)43)42(37-29(25)32(33,34)35)23-10-11-27-26(18-23)30(36)38-44-27/h2-11,18H,12-17,19H2,1H3,(H2,36,38)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCNCC7)CC4

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.

1871#20345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 96.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 601.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.163; 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.

Thrombin Molecule Binding
Dataset #14 · 2099