Molecule card · MolClass #21585

3167

3167: 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: 21585
InChIKey: OKLWQXQJUPEMMU-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N3CCC(CCNC(=O)CNC(=O)OCc1ccc(cc1)COC(=O)NCC(=O)NCCC2CCN(CC2)C(=N)N)CC3
Standard InChI: InChI=1S/C30H48N10O6/c31-27(32)39-13-7-21(8-14-39)5-11-35-25(41)17-37-29(43)45-19-23-1-2-24(4-3-23)20-46-30(44)38-18-26(42)36-12-6-22-9-15-40(16-10-22)28(33)34/h1-4,21-22H,5-20H2,(H3,31,32)(H3,33,34)(H,35,41)(H,36,42)(H,37,43)(H,38,44)
Stored Murcko scaffold: O([CH]NC[CH]NCCC1CCNCC1)Cc2ccc(cc2)CO[CH]NC[CH]NCCC3CCNCC3

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 241.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 644.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.276; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3167