Molecule card · MolClass #18941

428

428: 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: 18941
InChIKey: QKUOYYOPSMNOBQ-RMTZWNOUSA-N
Canonical SMILES: NC(=N)CCCCC3C(=O)N(CCCCCc1ccccc1)C4Cc2ccccc2C34
Standard InChI: InChI=1S/C27H35N3O/c28-25(29)17-9-8-16-23-26-22-15-7-6-14-21(22)19-24(26)30(27(23)31)18-10-2-5-13-20-11-3-1-4-12-20/h1,3-4,6-7,11-12,14-15,23-24,26H,2,5,8-10,13,16-19H2,(H3,28,29)/t23-,24+,26-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCCCCN2[CH]CC3c4ccccc4CC23

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.147; 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 · 428