Molecule card · MolClass #29385
7966436
7966436: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7966436Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29385
- InChIKey
- VFZOFTPXFMRPBX-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nn(c1ccccc1)c4c5(cc(C(=O)OCN3N=Nc2ccccc2C3(=O))s4)
- Standard InChI
- InChI=1S/C21H15N5O3S/c1-13-16-11-18(30-20(16)26(23-13)14-7-3-2-4-8-14)21(28)29-12-25-19(27)15-9-5-6-10-17(15)22-24-25/h2-11H,12H2,1H3
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CO[CH]c3sc4c(cnn4-c5ccccc5)c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 117.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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 · 7966436