Structure of molecule 33925

Molecule card · MolClass #33925

17503855

17503855: 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
17503855Antifungal Pump Inhibitors · compound_name
17503855Mitochondrial Fusion · compound_name
MolClass ID
33925
InChIKey
HGCRUQFTBNTXMS-UHFFFAOYSA-N
Canonical SMILES
CCc1cc3c(C)ccc(C)c3(nc1SCC(=O)Nc2c(C)nc(O)nc2(O))
Standard InChI
InChI=1S/C20H22N4O3S/c1-5-13-8-14-10(2)6-7-11(3)16(14)23-19(13)28-9-15(25)22-17-12(4)21-20(27)24-18(17)26/h6-8H,5,9H2,1-4H3,(H,22,25)(H2,21,24,26,27)
Stored Murcko scaffold
n1cncc(c1)N[CH]CSc2nc3ccccc3cc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
133.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.481 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.877
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 · 17503855

  • Mitochondrial Fusion

    Dataset #19 · 17503855