Structure of molecule 18595

Molecule card · MolClass #18595

76

76: 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
18595
InChIKey
ZZRITVPPHKKWMK-UHFFFAOYSA-N
Canonical SMILES
CCN(c1ccccc1)C(=O)C3=CCCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI
InChI=1S/C24H28N4O2/c1-2-28(19-8-4-3-5-9-19)24(30)21-11-7-6-10-20(21)23(29)27-16-17-12-14-18(15-13-17)22(25)26/h3-5,8-9,11-15,20H,2,6-7,10,16H2,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold
[N]([CH]C1=CCCCC1[CH]NCc2ccccc2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
99.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.487
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 · 76