Molecule card · MolClass #34636
24814523
24814523: 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
- 24814523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34636
- InChIKey
- QPSIJSJFRVOWKX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)c2cnn3c(O)cc(nc23)C4CCN(CC4)C(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C24H28ClN5O5/c1-24(2,3)35-23(33)29-9-7-14(8-10-29)18-12-20(31)30-21(28-18)16(13-26-30)22(32)27-15-5-6-19(34-4)17(25)11-15/h5-6,11-14,31H,7-10H2,1-4H3,(H,27,32)
- Stored Murcko scaffold
- n1cc([CH]Nc2ccccc2)c3nc(ccn13)C4CC[N]CC4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 501.963 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.921
- 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 · 24814523