Molecule card · MolClass #22003

3610

3610: 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: 22003
InChIKey: YNAKQOCSOOKXJP-VCNFNBSBSA-N
Canonical SMILES: NC(=N)N5CC=C(CCNC(=O)C4CC1CCC(O)CC1N4(C(=O)C(Cc2ccccc2)NC(=O)C(O)Cc3ccccc3))C5
Standard InChI: InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC([CH]N2C([CH]NCCC3=CCNC3)CC4CCCCC24)Cc5ccccc5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.174; 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 · 3610