Structure of molecule 8543

Molecule card · MolClass #8543

104010-37-9

104010-37-9: 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
8543
InChIKey
ZBHXIWJRIFEVQY-IHMPYVIRSA-N
Canonical SMILES
CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSC(=O)c1ccco1)CSC23)c4csc(N)n4
Standard InChI
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1
Stored Murcko scaffold
n1cscc1[CH][CH]NC2[CH]N3C=C(CS[CH]c4occc4)CSC32

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
256.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
523.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.063
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.

  • Ames Categorization

    Dataset #6 · 104010-37-9