Molecule card · MolClass #19874

1385

1385: 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: 19874
InChIKey: ZOEBIFJKMNIWBG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C24H30N6O4/c25-23(26)29-11-8-19(9-12-29)33-18-4-2-16(3-5-18)21(22(31)32)34-20-6-1-15-7-10-30(24(27)28)14-17(15)13-20/h1-6,13,19,21H,7-12,14H2,(H3,25,26)(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
1386#19875
2790#21218
2820#21248
4251#22603

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.676; 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 · 1385