Molecule card · MolClass #31683
17401174
17401174: 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
- 17401174Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31683
- InChIKey
- JZVPNQCUECYDBA-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc3c(CO1)sc4N=NN(CC(=O)Nc2ccccc2(C))C(=O)c34)
- Standard InChI
- InChI=1S/C20H22N4O3S/c1-4-20(3)9-13-15(11-27-20)28-18-17(13)19(26)24(23-22-18)10-16(25)21-14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H,21,25)
- Stored Murcko scaffold
- N1=NN([CH]c2c1sc3c2CCOC3)C[CH]Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.045
- 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 · 17401174