Molecule card · MolClass #21506

3088

3088: 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: 21506
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Canonical SMILES: Cc3nn(c1ccc2onc(N)c2(c1))c4C(=O)N(C(C)=Nc34)c5ccc(cc5)c7ccccc7(CN6CCC(O)C6)
Standard InChI: InChI=1S/C31H29N7O3/c1-18-28-29(38(34-18)23-11-12-27-26(15-23)30(32)35-41-27)31(40)37(19(2)33-28)22-9-7-20(8-10-22)25-6-4-3-5-21(25)16-36-14-13-24(39)17-36/h3-12,15,24,39H,13-14,16-17H2,1-2H3,(H2,32,35)/t24-/m1/s1
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4N=CN([CH]c43)c5ccc(cc5)-c6ccccc6CN7CCCC7

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.957; 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 · 3088