Molecule card · MolClass #22241

3872

3872: 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: 22241
InChIKey: MZFNXDNNMBIFKH-ZRLMHHEVSA-N
Canonical SMILES: CC(O)C(C(=O)NC(C)c1ccccc1)N(C)C(=O)C(Cc2ccc(cc2)[N+](=O)[O-])NC(=O)CCCN=C(N)N
Standard InChI: InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H4,28,29,30)/t17-,18?,22+,24+/m1/s1
Stored Murcko scaffold: [N]([CH]CCc1ccccc1)C[CH]NCc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.283; 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 · 3872