Structure of molecule 18894

Molecule card · MolClass #18894

381

381: 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
18894
InChIKey
CCCSUHMNNITCAO-VJBWXMMDSA-N
Canonical SMILES
NC(N)=NCCCC(NC(=O)C2CCCN2(C(=O)C(N)CC1CCCCC1))C(=O)Cc3ccccc3
Standard InChI
InChI=1S/C27H42N6O3/c28-21(17-19-9-3-1-4-10-19)26(36)33-16-8-14-23(33)25(35)32-22(13-7-15-31-27(29)30)24(34)18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21-23H,1,3-4,7-10,13-18,28H2,(H,32,35)(H4,29,30,31)/t21-,22+,23+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)C[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
156.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.662 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.798
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 381