Molecule card · MolClass #20117

1643

1643: 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: 20117
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Canonical SMILES: O=C4CCCN4(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)
Standard InChI: InChI=1S/C24H20Cl2N4O3/c25-17-7-9-20(19(12-17)24(33)29-21-10-8-18(26)13-27-21)28-23(32)16-5-3-15(4-6-16)14-30-11-1-2-22(30)31/h3-10,12-13H,1-2,11,14H2,(H,28,32)(H,27,29,33)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4[CH]CCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.631; 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 · 1643