Molecule card · MolClass #26144
24822129
24822129: 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
- 24822129Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26144
- InChIKey
- GOMHKKWAFSAOHR-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc1nnc(O)c2ccccc12
- Standard InChI
- InChI=1S/C11H13N3O/c1-14(2)7-10-8-5-3-4-6-9(8)11(15)13-12-10/h3-6H,7H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1ncc2ccccc2c1
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.
- LOPAC 00942#535
- Todralazine hydrochloride#1755
- 484-23-1#2480
- 253-52-1#2593
- 521-31-3#2720
- 24953-56-8#3695
- 119-39-1#3773
- 5784-45-2#6838
- 78859-43-5#7380
- 4752-10-7#8772
- 2068115#16650
- 14722539#26118
- 862751#26145
- 3713749#26290
- 857159#27319
- 24829532#28847
- 24795572#29808
- 3713615#38820
- 4242829#39563
- 4258683#40919
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.368
- 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 · 24822129