Molecule card · MolClass #28307
26662641
26662641: 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
- 26662641Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28307
- InChIKey
- RTMKTOMBCOTABA-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C3(c1ccccc12)(C=4C(=O)c5ccccc5(OC=4(C(=O)N3(CCO))))
- Standard InChI
- InChI=1S/C21H16N2O5/c1-22-14-8-4-3-7-13(14)21(20(22)27)16-17(25)12-6-2-5-9-15(12)28-18(16)19(26)23(21)10-11-24/h2-9,24H,10-11H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C2([N][CH]C=3Oc4ccccc4[CH]C32)c5ccccc15
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.863
- 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 · 26662641