Molecule card · MolClass #23314

4997

4997: 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: 23314
InChIKey: VITCTALXBLQAIZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN1CCC(CC1)Oc3c(F)c(nc(Oc2cc(ccc2(O))C(=N)N)c3(F))Oc4cccc(c4)C5=NCCN5(C)
Standard InChI: InChI=1S/C31H34F2N6O6/c1-3-42-24(41)17-39-12-9-20(10-13-39)43-27-25(32)30(44-21-6-4-5-19(15-21)29-36-11-14-38(29)2)37-31(26(27)33)45-23-16-18(28(34)35)7-8-22(23)40/h4-8,15-16,20,40H,3,9-14,17H2,1-2H3,(H3,34,35)
Stored Murcko scaffold: n1c(Oc2ccccc2)cc(OC3CCNCC3)cc1Oc4cccc(c4)C5=NCCN5

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.

2656#21086

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.231; 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 · 4997