Structure of molecule 28648

Molecule card · MolClass #28648

856632

856632: 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
856632Antifungal Pump Inhibitors · compound_name
856632Mitochondrial Fusion · compound_name
MolClass ID
28648
InChIKey
QIYOWZQBMCBRTA-UHFFFAOYSA-N
Canonical SMILES
Cc4nnc5N(c1ccccc1)C(=O)c3c2CC(C)(C)OCc2sc3n45
Standard InChI
InChI=1S/C19H18N4O2S/c1-11-20-21-18-22(11)17-15(13-9-19(2,3)25-10-14(13)26-17)16(24)23(18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
Stored Murcko scaffold
n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCOC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
88.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.786
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 856632

  • Mitochondrial Fusion

    Dataset #19 · 856632