Molecule card · MolClass #21248

2820

2820: 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: 21248
InChIKey: HDBKVGRWBKUKBB-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H31N5O4/c1-16(26)29-12-9-21(10-13-29)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-30(25(27)28)15-19(17)14-22/h2-7,14,21,23,26H,8-13,15H2,1H3,(H3,27,28)(H,31,32)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCNCC4)cc3

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.

1369#19858
1384#19873
1385#19874
1386#19875
2790#21218
4251#22603

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.237; 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 · 2820