Molecule card · MolClass #34630
24815440
24815440: 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
- 24815440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34630
- InChIKey
- CIXAORRPRKEAMY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)C3=CC=2C(=O)N4C=CC=CC4(=NC=2N(CC(C)C)C3(=N))
- Standard InChI
- InChI=1S/C23H23N5O3/c1-14(2)13-28-20(24)17(22(29)25-15-7-6-8-16(11-15)31-3)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=3C=C([CH]Nc4ccccc4)[CH]NC13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.44
- 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 · 24815440