Molecule card · MolClass #19700

1211

1211: 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: 19700
InChIKey: XLIQCRQADHGIPI-GZPFUUSSSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(=NC(=C3(c2ccccc2))Cl)NC56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C30H33ClN6O2/c31-26-25(22-4-2-1-3-5-22)37(17-24(38)34-16-18-6-8-23(9-7-18)27(32)33)29(39)28(35-26)36-30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,19-21H,10-17H2,(H3,32,33)(H,34,38)(H,35,36)/t19-,20+,21-,30?
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC34CC5CC(CC(C5)C3)C4)C[CH]NCc6ccccc6

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.076 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.841; 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 · 1211