Molecule card · MolClass #18588

69

69: 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: 18588
InChIKey: NXKPMCXFQXIAPR-PMACEKPBSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CNC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4
Standard InChI: InChI=1S/C24H34N6O3/c25-24(26)28-12-10-18(11-13-28)14-27-23(33)20-8-7-19-15-29(16-22(32)30(19)20)21(31)9-6-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H3,25,26)(H,27,33)/t19-,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2C[CH]N3C([CH]NCC4CCNCC4)CCC3C2

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: 9; 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: 122.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.5; 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 · 69