Structure of molecule 18716

Molecule card · MolClass #18716

200

200: 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
18716
InChIKey
YZSIAGKEGXROBU-NDIVSWGXSA-N
Canonical SMILES
NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)C(=O)NCc4ccccc4
Standard InChI
InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CN[CH][CH]CN[CH]C2N3N(CC2)CCC(Cc4ccccc4)C3

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
169.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.681 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.05
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 · 200