Molecule card · MolClass #33713
57267817
57267817: 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
- 57267817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33713
- InChIKey
- WPOVEFIXXBNHGD-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1c(O)nnc1SCC(=O)c2cc(C)n(c2(C))C3CC3
- Standard InChI
- InChI=1S/C16H22N4O2S/c1-4-7-19-15(22)17-18-16(19)23-9-14(21)13-8-10(2)20(11(13)3)12-5-6-12/h8,12H,4-7,9H2,1-3H3,(H,17,22)
- Stored Murcko scaffold
- n1nc(SC[CH]c2ccn(c2)C3CC3)[nH]c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 57267817