Structure of molecule 10691

Molecule card · MolClass #10691

790545

790545: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
790545HSP90 PPI Inhibition · compound_name
7977561Antifungal Pump Inhibitors · compound_name
7977561Mitochondrial Fusion · compound_name
MolClass ID
10691
InChIKey
NCZYUPSBSUTUAH-CPNJWEJPSA-N
Canonical SMILES
c1ccc(cc1)C=Nc3c(nc2n3(CCS2))c4ccccc4
Standard InChI
InChI=1S/C18H15N3S/c1-3-7-14(8-4-1)13-19-17-16(15-9-5-2-6-10-15)20-18-21(17)11-12-22-18/h1-10,13H,11-12H2/b19-13+
Stored Murcko scaffold
N(=Cc1ccccc1)c2c(nc3SCCn32)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
55.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.533
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 · 790545

  • Antifungal Pump Inhibitors

    Dataset #18 · 7977561

  • Mitochondrial Fusion

    Dataset #19 · 7977561