Molecule card · MolClass #18632

113

113: 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: 18632
InChIKey: HAXCRJUOVXOSCT-MUMRKEEXSA-N
Canonical SMILES: OC(=O)CNC(CC1CCCCC1)C(=O)NCC(=O)NC(CC2CCNCC2)C(=O)c3nccs3
Standard InChI: InChI=1S/C24H37N5O5S/c30-20(14-28-23(34)19(27-15-21(31)32)13-16-4-2-1-3-5-16)29-18(12-17-6-8-25-9-7-17)22(33)24-26-10-11-35-24/h10-11,16-19,25,27H,1-9,12-15H2,(H,28,34)(H,29,30)(H,31,32)/t18?,19-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN[CH]CCC2CCCCC2)CC3CCNCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.909; 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 · 113