Structure of molecule 21872

Molecule card · MolClass #21872

3473

3473: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
21872
InChIKey
BFTYGDVTHSJQNS-XMMPIXPASA-N
Canonical SMILES
NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCC(N)=O)CC3
Standard InChI
InChI=1S/C28H39N7O5S/c29-13-10-26(37)33-22-7-3-8-23(18-22)41(39,40)34-24(17-20-5-1-6-21(16-20)27(31)32)28(38)35-14-11-19(12-15-35)4-2-9-25(30)36/h1,3,5-8,16,18-19,24,34H,2,4,9-15,17,29H2,(H2,30,36)(H3,31,32)(H,33,37)/t24-/m1/s1
Stored Murcko scaffold
S(NC([CH]N1CCCCC1)Cc2ccccc2)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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
222.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
585.72 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.551
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 · 3473