Molecule card · MolClass #21412

2993

2993: 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: 21412
InChIKey: GIZJTKMNZOZPFC-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c5ccc(NC(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F)c(c5)n6ccnc6(C)
Standard InChI: InChI=1S/C26H20F3N9O2/c1-14-31-7-9-36(14)16-3-5-19(20(12-16)37-10-8-32-15(37)2)33-25(39)21-13-23(26(27,28)29)34-38(21)17-4-6-22-18(11-17)24(30)35-40-22/h3-13H,1-2H3,(H2,30,35)(H,33,39)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4-n5cncc5)-n6cncc6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.705; 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 · 2993