Molecule card · MolClass #22346

3981

3981: 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: 22346
InChIKey: VCHDSLCNSXYYJG-QFIPXVFZSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN3C(=O)C(NCCc1ccccc1)=NC(=C3(Cc2ccccc2))Cl)C(=O)c4nccs4
Standard InChI: InChI=1S/C30H33ClN8O3S/c31-26-23(18-21-10-5-2-6-11-21)39(29(42)27(38-26)34-15-13-20-8-3-1-4-9-20)19-24(40)37-22(12-7-14-36-30(32)33)25(41)28-35-16-17-43-28/h1-6,8-11,16-17,22H,7,12-15,18-19H2,(H,34,38)(H,37,40)(H4,32,33,36)/t22-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(=NC=C2Cc3ccccc3)NCCc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.155 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.315; 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 · 3981