Molecule card · MolClass #19706

1217

1217: 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: 19706
InChIKey: VJQFUBOLPKNJHK-UHFFFAOYSA-N
Canonical SMILES: CC3=C(N=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(cc2)C(=N)N))Cl
Standard InChI: InChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccccc3

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.

2737#21165
3311#21720
4223#22575
4443#22788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.114; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1217