Structure of molecule 10554

Molecule card · MolClass #10554

1244386

1244386: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
1244386HSP90 PPI Inhibition · compound_name
4257066Mitochondrial Fusion · compound_name
MolClass ID
10554
InChIKey
ZSDGRXJQEOMTDM-UHFFFAOYSA-N
Canonical SMILES
CC(C)c1ccc(cc1)NC(=O)CSc2c(C)nn(c2(C))C=3NN=C(C)C(=O)N=3
Standard InChI
InChI=1S/C20H24N6O2S/c1-11(2)15-6-8-16(9-7-15)21-17(27)10-29-18-12(3)25-26(14(18)5)20-22-19(28)13(4)23-24-20/h6-9,11H,10H2,1-5H3,(H,21,27)(H,22,24,28)
Stored Murcko scaffold
N1=C[CH]N=C(N1)n2ncc(SC[CH]Nc3ccccc3)c2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
126.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.51 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.114
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 1244386

  • Mitochondrial Fusion

    Dataset #19 · 4257066