Molecule card · MolClass #20319

1845

1845: 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: 20319
InChIKey: XBMURKIOYCLAHB-UXHICEINSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C2CC=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cn3
Standard InChI: InChI=1S/C24H34N6O4/c25-22(26)18-10-9-17(13-27-18)14-29-23(33)20-8-4-5-11-30(20)24(34)19(28-15-21(31)32)12-16-6-2-1-3-7-16/h4-5,9-10,13,16,19-20,28H,1-3,6-8,11-12,14-15H2,(H3,25,26)(H,29,33)(H,31,32)/t19-,20+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CCC3CCCCC3)CC=CC2

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.338; 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 · 1845