Molecule card · MolClass #32419
4258167
4258167: 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
- 4258167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32419
- InChIKey
- DQVHYFCEWMTATE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=C(CSc1nnnn1(C))NC(=O)NC3(c2cc(C)ccc2(C))
- Standard InChI
- InChI=1S/C17H20N6O3S/c1-9-5-6-10(2)11(7-9)14-13(15(24)26-4)12(18-16(25)19-14)8-27-17-20-21-22-23(17)3/h5-7,14H,8H2,1-4H3,(H2,18,19,25)
- Stored Murcko scaffold
- n1n[nH]c(n1)SCC2=CC(N[CH]N2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.841
- 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 · 4258167