Molecule card · MolClass #22915

4575

4575: 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: 22915
InChIKey: XVBUQSSETBYPJB-KBXCAEBGSA-N
Canonical SMILES: CC(C(=O)NCc1ccc(nc1)C(=N)N)N(C)C(=O)C(CC2CCCCC2)NCC(=O)O
Standard InChI: InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C[N][CH]CCC2CCCCC2

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.463; 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 · 4575