Structure of molecule 18895

Molecule card · MolClass #18895

382

382: 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
18895
InChIKey
MKHBQTSGUUXUPV-UHFFFAOYSA-N
Canonical SMILES
NC(=N)Nc1ccc(cc1)CNC(=O)CC(=O)NCc2ccc(cc2)CNC(=O)CC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI
InChI=1S/C30H36N10O4/c31-29(32)39-23-9-5-21(6-10-23)17-37-27(43)13-25(41)35-15-19-1-2-20(4-3-19)16-36-26(42)14-28(44)38-18-22-7-11-24(12-8-22)40-30(33)34/h1-12H,13-18H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H4,31,32,39)(H4,33,34,40)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]C[CH]NCc2ccc(cc2)CN[CH]C[CH]NCc3ccccc3

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
10
CDK 2.12 · 2026-08-19
Rotatable bonds
20
CDK 2.12 · 2026-08-19
Topological polar surface area
240.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
600.673 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.102
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 · 382