Molecule card · MolClass #23312

4995

4995: 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: 23312
InChIKey: VXRQFLJISBWBKS-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(c(c2)Br)N3CCOCC3
Standard InChI: InChI=1S/C22H27BrN6O3/c1-14(16-4-7-19(18(23)12-16)29-8-10-32-11-9-29)27-20(30)13-26-22(31)28-17-5-2-15(3-6-17)21(24)25/h2-7,12,14H,8-11,13H2,1H3,(H3,24,25)(H,27,30)(H2,26,28,31)
Stored Murcko scaffold: O1CCN(c2ccc(cc2)CN[CH]CN[CH]Nc3ccccc3)CC1

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.

1113#19602
4228#22580

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.661; 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 · 4995