Molecule card · MolClass #21075

2645

2645: 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: 21075
InChIKey: RDSILLSRNVMQDD-SFHVURJKSA-N
Canonical SMILES: NC(=N)NC(=O)CCNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1ccccc12)))
Standard InChI: InChI=1S/C23H25N5O4/c24-22(25)27-19(29)11-12-26-20(30)18-10-5-13-28(18)21(31)23(32)16-8-3-1-6-14(16)15-7-2-4-9-17(15)23/h1-4,6-9,18,32H,5,10-13H2,(H,26,30)(H4,24,25,27,29)/t18-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2[CH]N4CCCC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.101; 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 · 2645