Structure of molecule 34358

Molecule card · MolClass #34358

49673961

49673961: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
49673961Antifungal Pump Inhibitors · compound_name
MolClass ID
34358
InChIKey
VMMGCORBXAPZFZ-UHFFFAOYSA-N
Canonical SMILES
COCCN2C(=O)c3c1CCCCc1sc3(NC2=S)
Standard InChI
InChI=1S/C13H16N2O2S2/c1-17-7-6-15-12(16)10-8-4-2-3-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
Stored Murcko scaffold
[N]1[CH]Nc2sc3c(c2[CH]1)CCCC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
101.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.59
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 · 49673961