Molecule card · MolClass #31043
14735913
14735913: 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
- 14735913Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31043
- InChIKey
- BXMLHYFZRQZDSF-UHFFFAOYSA-N
- Canonical SMILES
- CCC4(C)(Cc1ccccc1C=3N=C(NCCO)N(c2ccc(C)cc2)C(=O)C=34)
- Standard InChI
- InChI=1S/C24H27N3O2/c1-4-24(3)15-17-7-5-6-8-19(17)21-20(24)22(29)27(23(26-21)25-13-14-28)18-11-9-16(2)10-12-18/h5-12,28H,4,13-15H2,1-3H3,(H,25,26)
- Stored Murcko scaffold
- N1=CN([CH]C2=C1c3ccccc3CC2)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.421
- 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 · 14735913