Molecule card · MolClass #21236

2808

2808: 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: 21236
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-N
Canonical SMILES: CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N2CCCC2(C(=O)NC(C=O)CC1CCCN(C1)C(=N)N)
Standard InChI: InChI=1S/C27H46N6O6/c1-4-8-19(9-5-2)24(36)31-21(15-23(35)39-3)26(38)33-13-7-11-22(33)25(37)30-20(17-34)14-18-10-6-12-32(16-18)27(28)29/h17-22H,4-16H2,1-3H3,(H3,28,29)(H,30,37)(H,31,36)/t18?,20-,21-,22-/m0/s1
Stored Murcko scaffold: [N]1CCCC1[CH]NCCC2CNCCC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.876; 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 · 2808