Molecule card · MolClass #18899

386

386: 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: 18899
InChIKey: GNOYEZXDZMTHAR-IUAQSZDVSA-N
Canonical SMILES: CCOP(=O)(OCC)N2C(=O)C(CCCCC(=N)N)C1c3ccc(cc3(CC12))c4cccc(c4)C(=O)N(CC)CC
Standard InChI: InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3ccc(cc3CC12)-c4ccccc4

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.

421#18934
2311#20760

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.252; 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 · 386