Molecule card · MolClass #19496

1007

1007: 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: 19496
InChIKey: GBQFTVLECCWXAC-BHDDXSALSA-N
Canonical SMILES: CC(=O)NN(CCCc1ccccc1)C(=O)C2CCCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C25H38N6O4/c1-18(33)30-31(16-8-11-19-9-3-2-4-10-19)24(35)22-14-6-5-13-21(22)23(34)29-20(17-32)12-7-15-28-25(26)27/h2-4,9-10,17,20-22H,5-8,11-16H2,1H3,(H,29,34)(H,30,33)(H4,26,27,28)/t20-,21+,22+/m0/s1
Stored Murcko scaffold: [N]([CH]C1CCCCC1)CCCc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.813; 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 · 1007