Molecule card · MolClass #20001

1514

1514: 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: 20001
InChIKey: KHLNJYFNXGLRIR-IEAUQHRDSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC2CCCN(C(=N)N)C2(O)
Standard InChI: InChI=1S/C22H35N9O5/c23-20(24)27-10-4-8-15(30-22(35)36-13-14-6-2-1-3-7-14)18(33)28-12-17(32)29-16-9-5-11-31(19(16)34)21(25)26/h1-3,6-7,15-16,19,34H,4-5,8-13H2,(H3,25,26)(H,28,33)(H,29,32)(H,30,35)(H4,23,24,27)/t15-,16+,19?/m1/s1
Stored Murcko scaffold: O([CH]NC[CH]NC[CH]NC1CNCCC1)Cc2ccccc2

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.517; 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 · 1514