Molecule card · MolClass #23114

4786

4786: 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: 23114
InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c2ccc(OCCCOc1ccc(cc1Br)C(=N)N)c(c2)Br
Standard InChI: InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
Stored Murcko scaffold: O(c1ccccc1)CCCOc2ccccc2

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.

LOPAC 00963#558
17432882#50759
17412090#51009
[O-][N+](=O)c1ccc(OCCCOc2ccc(cc2)[N+]([O-])=O)cc1#154717

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 118.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.158 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.838; 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 · 4786