Molecule card · MolClass #22432

4073

4073: 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: 22432
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Canonical SMILES: Cc2c1cc(ccc1sc2S(=O)(=O)N4CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C4)Cl
Standard InChI: InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3sc4ccccc4c3)CC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.08; 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 · 4073