Molecule card · MolClass #21799

3397

3397: 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: 21799
InChIKey: HMCODFFVZZHCLM-HMTLIYDFSA-N
Canonical SMILES: CC(=N)N1CCC(C1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C24H29N5O4/c1-15(25)28-11-9-21(14-28)32-19-5-3-17(4-6-19)22(23(30)31)33-20-7-2-16-8-10-29(24(26)27)13-18(16)12-20/h2-7,12,21-22,25H,8-11,13-14H2,1H3,(H3,26,27)(H,30,31)/t21-,22?/m0/s1
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CNCC4)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.

1360#19849
1372#19861
1376#19865
2750#21178
2754#21182
4535#22877

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: 451.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.879; 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 · 3397