Molecule card · MolClass #22744

4396

4396: 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: 22744
InChIKey: FKRMWNANNKJCTQ-KZUDCZAMSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC(C)(C)C(=O)NC(C=O)CCCN=C(N)N
Standard InChI: InChI=1S/C21H41N9O5/c1-20(2,3)35-19(34)29-14(9-7-11-27-18(24)25)15(32)30-21(4,5)16(33)28-13(12-31)8-6-10-26-17(22)23/h12-14H,6-11H2,1-5H3,(H,28,33)(H,29,34)(H,30,32)(H4,22,23,26)(H4,24,25,27)/t13?,14-/m0/s1
Stored Murcko scaffold: Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 242.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.513; 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 · 4396