Structure of molecule 22018

Molecule card · MolClass #22018

3625

3625: 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
22018
InChIKey
VXBWTJHDUGRKHS-DAEUTQAXSA-N
Canonical SMILES
CCC3CC(C(=O)NCc1ccc(cc1)C(=N)N)N4C(=O)C(N)(CC2=CCCCC2)CC(OC)C34
Standard InChI
InChI=1S/C27H39N5O3/c1-3-19-13-21(25(33)31-16-18-9-11-20(12-10-18)24(28)29)32-23(19)22(35-2)15-27(30,26(32)34)14-17-7-5-4-6-8-17/h7,9-12,19,21-23H,3-6,8,13-16,30H2,1-2H3,(H3,28,29)(H,31,33)/t19-,21?,22+,23+,27-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CN[CH]C2N3[CH]C(CC4=CCCCC4)CCC3CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
134.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
481.631 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.124
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 · 3625