Molecule card · MolClass #22408

4048

4048: 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: 22408
InChIKey: XVOULTOAJAYSLM-CTNGQTDRSA-N
Canonical SMILES: C=C2CCN(C(=O)C(CC1CCCCC1)NCC(=O)O)C2C(=O)NCc3ccc(nc3)C(N)=N
Standard InChI: InChI=1S/C24H34N6O4/c1-15-9-10-30(21(15)23(33)29-13-17-7-8-18(22(25)26)27-12-17)24(34)19(28-14-20(31)32)11-16-5-3-2-4-6-16/h7-8,12,16,19,21,28H,1-6,9-11,13-14H2,(H3,25,26)(H,29,33)(H,31,32)/t19-,21+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2[CH]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: 10; 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: 161.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.038; 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 · 4048