Molecule card · MolClass #32924
49818895
49818895: 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
- 49818895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32924
- InChIKey
- HDMOOTVQOZMNJY-UHFFFAOYSA-N
- Canonical SMILES
- Cn4ccnc4(CN3CCCCC3(C(=O)Nc1ccc(cc1)Oc2cccnc2))
- Standard InChI
- InChI=1S/C22H25N5O2/c1-26-14-12-24-21(26)16-27-13-3-2-6-20(27)22(28)25-17-7-9-18(10-8-17)29-19-5-4-11-23-15-19/h4-5,7-12,14-15,20H,2-3,6,13,16H2,1H3,(H,25,28)
- Stored Murcko scaffold
- n1cccc(Oc2ccc(cc2)N[CH]C3N(Cc4ncc[nH]4)CCCC3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.961
- 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 · 49818895