Structure of molecule 35085

Molecule card · MolClass #35085

17505647

17505647: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17505647Antifungal Pump Inhibitors · compound_name
MolClass ID
35085
InChIKey
MTDMAWSCZVQSDE-FCQUAONHSA-N
Canonical SMILES
O=C3C(Cc1cccc(c1)[N+](=O)[O-])SC(=Nc2ccccc2)N3c4ccccc4
Standard InChI
InChI=1S/C22H17N3O3S/c26-21-20(15-16-8-7-13-19(14-16)25(27)28)29-22(23-17-9-3-1-4-10-17)24(21)18-11-5-2-6-12-18/h1-14,20H,15H2/b23-22-
Stored Murcko scaffold
N(c1ccccc1)=C2SC([CH]N2c3ccccc3)Cc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
101.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.289
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 · 17505647