Molecule card · MolClass #32171
4242551
4242551: 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
- 4242551Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32171
- InChIKey
- ZZMFSARZRHZNDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N=C(C=CN1c3nc(oc3(c2ccccc2))c4ccccc4)N5CCOCC5
- Standard InChI
- InChI=1S/C23H20N4O3/c28-23-24-19(26-13-15-29-16-14-26)11-12-27(23)21-20(17-7-3-1-4-8-17)30-22(25-21)18-9-5-2-6-10-18/h1-12H,13-16H2
- Stored Murcko scaffold
- N=1[CH]N(C=CC1N2CCOCC2)c3nc(oc3-c4ccccc4)-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.722
- 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 · 4242551