Molecule card · MolClass #21461

3042

3042: 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: 21461
InChIKey: JNQXDDWCPSDRRR-JOCHJYFZSA-N
Canonical SMILES: Cc3nn(c1ccc2onc(N)c2(c1))c4C(=O)N(CCc34)c5ccc(cc5(F))c7ccccc7(CN6CCC(O)C6)
Standard InChI: InChI=1S/C31H29FN6O3/c1-18-23-11-13-37(31(40)29(23)38(34-18)21-7-9-28-25(15-21)30(33)35-41-28)27-8-6-19(14-26(27)32)24-5-3-2-4-20(24)16-36-12-10-22(39)17-36/h2-9,14-15,22,39H,10-13,16-17H2,1H3,(H2,33,35)/t22-/m1/s1
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CC4

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.

3022#21441
3026#21445
3047#21466
3060#21479
4932#23254
5027#23344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 113.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.458; 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 · 3042