Molecule card · MolClass #18690

174

174: 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: 18690
InChIKey: IPLPSOBFFRGWMN-QBHXWDKASA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(CC=Cc3cc(ccc3(O))C(=N)N)C(=O)CCC(=O)O
Standard InChI: InChI=1S/C28H32F3N5O5/c1-17(32)35-13-10-21(11-14-35)41-24-7-5-20(16-22(24)28(29,30)31)36(25(38)8-9-26(39)40)12-2-3-18-15-19(27(33)34)4-6-23(18)37/h2-7,15-16,21,32,37H,8-14H2,1H3,(H3,33,34)(H,39,40)/b3-2+,32-17?
Stored Murcko scaffold: [N](c1ccc(OC2CCNCC2)cc1)CC=Cc3ccccc3

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.

175#18691
178#18694
179#18695
2157#20621
3266#21679

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.538; 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 · 174