Structure of molecule 33293

Molecule card · MolClass #33293

17510647

17510647: 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
17510647Antifungal Pump Inhibitors · compound_name
17510647Mitochondrial Fusion · compound_name
MolClass ID
33293
InChIKey
FTVJNPIOPFNKML-UHFFFAOYSA-N
Canonical SMILES
COC(CNC(=O)c2cc(nc1ccccc12)Sc3nnc(C)s3)OC
Standard InChI
InChI=1S/C17H18N4O3S2/c1-10-20-21-17(25-10)26-14-8-12(11-6-4-5-7-13(11)19-14)16(22)18-9-15(23-2)24-3/h4-8,15H,9H2,1-3H3,(H,18,22)
Stored Murcko scaffold
n1nc(sc1)Sc2nc3ccccc3cc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
139.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.483 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.751
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 · 17510647

  • Mitochondrial Fusion

    Dataset #19 · 17510647