Molecule card · MolClass #28042
24822673
24822673: 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
- 24822673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28042
- InChIKey
- DVKONIUEDMETRK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ncc(CO)c2C=C(C(=O)Oc12)c5nnc(Nc3ccc4OCOc4(c3))s5
- Standard InChI
- InChI=1S/C19H14N4O5S/c1-9-16-12(10(7-24)6-20-9)5-13(18(25)28-16)17-22-23-19(29-17)21-11-2-3-14-15(4-11)27-8-26-14/h2-6,24H,7-8H2,1H3,(H,21,23)
- Stored Murcko scaffold
- n1nc(sc1Nc2ccc3OCOc3c2)C=4[CH]Oc5cnccc5C4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.869
- 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 · 24822673