Molecule card · MolClass #20470

1999

1999: 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: 20470
InChIKey: AALHKJFWUSBUMO-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n6nc(cc6(C(=O)Cc3ccc(cc3)c5ccccc5(CN4CCCC4)))C(F)(F)F
Standard InChI: InChI=1S/C30H26F3N5O2/c31-30(32,33)28-17-25(38(35-28)22-11-12-27-24(16-22)29(34)36-40-27)26(39)15-19-7-9-20(10-8-19)23-6-2-1-5-21(23)18-37-13-3-4-14-37/h1-2,5-12,16-17H,3-4,13-15,18H2,(H2,34,36)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Cc4ccc(cc4)-c5ccccc5CN6CCCC6

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.245; 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 · 1999