Molecule card · MolClass #19201

691

691: 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: 19201
InChIKey: VTWLJGCFBJENLV-YHCMTOLSSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)N4CCCC4)C5
Standard InChI: InChI=1S/C35H47N7O4/c36-35(37)41-20-10-16-28(23-41)21-29(33(45)39-17-7-8-18-39)38-31(43)24-42-30(22-27-13-5-2-6-14-27)34(46)40(25-32(42)44)19-9-15-26-11-3-1-4-12-26/h1-6,11-14,28-30H,7-10,15-25H2,(H3,36,37)(H,38,43)/t28?,29-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCN2[CH]C(N([CH]C2)C[CH]NC([CH]N3CCCC3)CC4CNCCC4)Cc5ccccc5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.306; 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 · 691