Molecule card · MolClass #21284

2861

2861: 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: 21284
InChIKey: FKTIPOLHKSMAHY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(CCCCc1ccc(cc1)NC(=N)N)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C22H29N5O2/c1-29-20(28)14-17(16-7-4-8-18(13-16)21(23)24)6-3-2-5-15-9-11-19(12-10-15)27-22(25)26/h4,7-13,17H,2-3,5-6,14H2,1H3,(H3,23,24)(H4,25,26,27)
Stored Murcko scaffold: c1ccc(cc1)CCCCCc2ccccc2

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.

RJC 03238#52625
RJC 02986#81190

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.566; 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 · 2861