Molecule card · MolClass #22265

3898

3898: 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: 22265
InChIKey: BJPVWSFKCREITM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N1CCC(CC1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H30N4O5/c1-16(30)28-12-9-21(10-13-28)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-29(25(26)27)15-19(17)14-22/h2-7,14,21,23H,8-13,15H2,1H3,(H3,26,27)(H,31,32)
Stored Murcko scaffold: [N]1CCC(Oc2ccc(cc2)COc3ccc4c(c3)CNCC4)CC1

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.

2913#21332
4087#22446

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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 · 3898