Molecule card · MolClass #20018

1534

1534: 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: 20018
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Canonical SMILES: NCC1CCC(CC1)CNC(=O)C(NC(=O)c2cccc(c2)C(=N)N)c3ccccc3
Standard InChI: InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]NCC2CCCCC2)c3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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 · 1534