Structure of molecule 10555

Molecule card · MolClass #10555

1244384

1244384: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
1244384HSP90 PPI Inhibition · compound_name
4262494Antifungal Pump Inhibitors · compound_name
4262494Mitochondrial Fusion · compound_name
MolClass ID
10555
InChIKey
HOQAAHQSUZRRTO-UHFFFAOYSA-N
Canonical SMILES
CC1=NNC(=NC1(=O))n2nc(C)c(c2(C))SCC(=O)Nc3ccc(F)cc3
Standard InChI
InChI=1S/C17H17FN6O2S/c1-9-15(27-8-14(25)19-13-6-4-12(18)5-7-13)11(3)24(23-9)17-20-16(26)10(2)21-22-17/h4-7H,8H2,1-3H3,(H,19,25)(H,20,22,26)
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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
126.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.87
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 1244384

  • Antifungal Pump Inhibitors

    Dataset #18 · 4262494

  • Mitochondrial Fusion

    Dataset #19 · 4262494