Molecule card · MolClass #29407
26727504
26727504: 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
- 26727504Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29407
- InChIKey
- DTXCLNOBBMSOBF-FXBPSFAMSA-N
- Canonical SMILES
- COC(O)=C4C(C)=NC=1CCCC(=O)C=1C4(c2ccc(o2)c3ccsc3(C(=O)OC))
- Standard InChI
- InChI=1S/C22H21NO6S/c1-11-17(21(25)27-2)19(18-13(23-11)5-4-6-14(18)24)16-8-7-15(29-16)12-9-10-30-20(12)22(26)28-3/h7-10,19,25H,4-6H2,1-3H3/b21-17-
- Stored Murcko scaffold
- N1=C[CH]C(c2oc(cc2)-c3cscc3)C=4[CH]CCCC14
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
- 6
- 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
- 126.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.646
- 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 · 26727504