Molecule card · MolClass #20475

2004

2004: 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: 20475
InChIKey: RIRPSXULBCNKKX-PCHNOXPDSA-N
Canonical SMILES: Nc1noc2ccc(cc12)N7N=C(C6CCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)C4))C(=O)C67)C(F)(F)F
Standard InChI: InChI=1S/C31H29F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,24,27,41H,11-14,16-17H2,(H2,35,37)/t22-,24?,27?/m1/s1
Stored Murcko scaffold: n1oc2ccc(cc2c1)N3N=CC4CCN([CH]C34)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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.515; 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 · 2004