Structure of molecule 35221

Molecule card · MolClass #35221

16953231

16953231: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
16953231Antifungal Pump Inhibitors · compound_name
MolClass ID
35221
InChIKey
JCMGPEQFOXHVJP-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)n2c(C)cc(c2(C))C(=O)C(=C(Nc3ccc(F)c(c3)Cl)[S-])[n+]4ccccc4
Standard InChI
InChI=1S/C27H23ClFN3OS/c1-17-7-10-21(11-8-17)32-18(2)15-22(19(32)3)26(33)25(31-13-5-4-6-14-31)27(34)30-20-9-12-24(29)23(28)16-20/h4-16H,1-3H3,(H-,30,33,34)
Stored Murcko scaffold
c1ccc(cc1)NC=C([CH]c2ccn(c2)-c3ccccc3)[n+]4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
37.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
492.009 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.98
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 · 16953231