Molecule card · MolClass #19410

916

916: 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: 19410
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(CN)cc4(NC(=O)CN3CCCCC(NC(=O)c1ccc(cc1)c2ccccc2)C3(=O))
Standard InChI: InChI=1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN2[CH]C(N[CH]c3ccc(cc3)-c4ccccc4)CCCC2

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.

2482#20923
4970#23290

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.163; 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 · 916