Structure of molecule 20618

Molecule card · MolClass #20618

2154

2154: 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
20618
InChIKey
CTMSZHSGLSPTKS-HSALFYBXSA-N
Canonical SMILES
CN(CCc1ccccc1)C(=O)C2CCCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI
InChI=1S/C23H35N5O3/c1-28(15-13-17-8-3-2-4-9-17)22(31)20-12-6-5-11-19(20)21(30)27-18(16-29)10-7-14-26-23(24)25/h2-4,8-9,16,18-20H,5-7,10-15H2,1H3,(H,27,30)(H4,24,25,26)/t18-,19+,20-/m1/s1
Stored Murcko scaffold
[N]([CH]C1CCCCC1)CCc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
130.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.557 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.825
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 · 2154