Molecule card · MolClass #18959

446

446: 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: 18959
InChIKey: HRFYZCXIKRLPMS-JWQCQUIFSA-N
Canonical SMILES: CCC(NC(=O)c1ccc(cc1)c2cccc(CN)c2)C(Cc3cccc(c3)C(=N)N)C(=O)OC
Standard InChI: InChI=1S/C28H32N4O3/c1-3-25(24(28(34)35-2)16-18-6-4-9-23(14-18)26(30)31)32-27(33)21-12-10-20(11-13-21)22-8-5-7-19(15-22)17-29/h4-15,24-25H,3,16-17,29H2,1-2H3,(H3,30,31)(H,32,33)/t24-,25-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
420#18933
433#18946
597#19107
990#19479
2274#20726
2290#20740
3820#22193
4194#22547
4455#22799
4800#23128

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.516; 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 · 446