Molecule card · MolClass #26290
3713749
3713749: 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
- 3713749Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26290
- InChIKey
- RGYHGSBVFWRLCJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)cnnc2S
- Standard InChI
- InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
- 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
- 24822129#26144
- 862751#26145
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 162.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 3713749