Molecule card · MolClass #21491

3073

3073: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21491
InChIKey: UKWUFMOOIOETEJ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)Cc6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2ccc3onc(N)c3(c2))c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C31H29F3N6O2/c1-3-38(4-2)18-20-7-5-6-8-23(20)19-9-11-21(12-10-19)39-16-15-24-27(30(39)41)40(36-28(24)31(32,33)34)22-13-14-26-25(17-22)29(35)37-42-26/h5-14,17H,3-4,15-16,18H2,1-2H3,(H2,35,37)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6)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.

1868#20342
1884#20358
3384#21787
4052#22412
4576#22916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.366; 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 · 3073