Structure of molecule 22038

Molecule card · MolClass #22038

3646

3646: 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
22038
InChIKey
TWEOHCQZZFYPOE-UHFFFAOYSA-N
Canonical SMILES
CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)Nc4ccc(c(c4)Cl)Cl))C(=N)N
Standard InChI
InChI=1S/C30H31Cl2N7O3/c1-18(33)38-12-10-23(11-13-38)42-22-6-4-21(5-7-22)41-17-28-37-26-14-19(30(34)35)2-9-27(26)39(28)16-29(40)36-20-3-8-24(31)25(32)15-20/h2-9,14-15,23,33H,10-13,16-17H2,1H3,(H3,34,35)(H,36,40)
Stored Murcko scaffold
n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]Nc5ccccc5

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
7
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
142.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
608.519 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.157
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 · 3646