Molecule card · MolClass #21131

2702

2702: 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: 21131
InChIKey: NJTCONFLTXSZSA-KXXGJQBSSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)C3c4ccccc4(c2ccccc23))
Standard InChI: InChI=1S/C26H31N3O2/c27-18-13-11-17(12-14-18)16-28-25(30)23-10-5-15-29(23)26(31)24-21-8-3-1-6-19(21)20-7-2-4-9-22(20)24/h1-4,6-9,17-18,23-24H,5,10-16,27H2,(H,28,30)/t17?,18?,23-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2[CH]N4CCCC4[CH]NCC5CCCCC5

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.

2047#20517
4038#22398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.462; 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 · 2702