Molecule card · MolClass #19567

1078

1078: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19567
InChIKey: CYUIADSAPKIADJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccc(c1)Oc4nc(Oc2cc(ccc2(O))C(=N)N)c(F)c(OC3CCN(CC3)CC(=O)O)c4(F)
Standard InChI: InChI=1S/C28H29F2N5O7/c1-34(2)28(39)16-4-3-5-18(12-16)41-26-22(29)24(40-17-8-10-35(11-9-17)14-21(37)38)23(30)27(33-26)42-20-13-15(25(31)32)6-7-19(20)36/h3-7,12-13,17,36H,8-11,14H2,1-2H3,(H3,31,32)(H,37,38)
Stored Murcko scaffold: n1c(Oc2ccccc2)cc(OC3CCNCC3)cc1Oc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.52; 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 · 1078