Molecule card · MolClass #29491
85273815
85273815: 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
- 85273815Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29491
- InChIKey
- IDBPHNDTYPBSNI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N(c1ccccc1)C3(CCN(CCN2N=NN(CC)C2(=O))CC3)COC
- Standard InChI
- InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
- Stored Murcko scaffold
- n1ncn(n1)CCN2CCC([N]c3ccccc3)CC2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.196
- 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 · 85273815