Structure of molecule 33697

Molecule card · MolClass #33697

24821603

24821603: 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
24821603Antifungal Pump Inhibitors · compound_name
24821603Mitochondrial Fusion · compound_name
MolClass ID
33697
InChIKey
TWTUWKBNPUWORE-UHFFFAOYSA-N
Canonical SMILES
CCn3c(COC=1C=CC(=O)N(N=1)c2ccccc2)nnc3S
Standard InChI
InChI=1S/C15H15N5O2S/c1-2-19-12(16-17-15(19)23)10-22-13-8-9-14(21)20(18-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,23)
Stored Murcko scaffold
n1nc([nH]c1)COC2=NN([CH]C=C2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
111.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.379 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.866
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 · 24821603

  • Mitochondrial Fusion

    Dataset #19 · 24821603