Molecule card · MolClass #20313

1839

1839: 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: 20313
InChIKey: FJEFRQXMVIMNDT-MJGOQNOKSA-N
Canonical SMILES: Cn1c(ccc1(C(=N)N))CNC(=O)C3C=CCN3(C(=O)C(CC2CCCCC2)NCC(=O)O)
Standard InChI: InChI=1S/C23H34N6O4/c1-28-16(9-10-18(28)21(24)25)13-27-22(32)19-8-5-11-29(19)23(33)17(26-14-20(30)31)12-15-6-3-2-4-7-15/h5,8-10,15,17,19,26H,2-4,6-7,11-14H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-,19+/m1/s1
Stored Murcko scaffold: c1c[nH]c(c1)CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.447; 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 · 1839