Structure of molecule 33355

Molecule card · MolClass #33355

17504519

17504519: 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
17504519Antifungal Pump Inhibitors · compound_name
MolClass ID
33355
InChIKey
YOTQZGVMZNONSQ-QQIMZPRMSA-N
Canonical SMILES
N=C4C(=Cc2cccn2(c1cccc(c1)[N+](=O)[O-]))C(=O)N=C3N4(C=CS3)
Standard InChI
InChI=1S/C17H11N5O3S/c18-15-14(16(23)19-17-21(15)7-8-26-17)10-12-5-2-6-20(12)11-3-1-4-13(9-11)22(24)25/h1-10,18H/b14-10-,18-15?
Stored Murcko scaffold
N=1[CH]C(=Cc2cccn2-c3ccccc3)[CH]N4C=CSC14

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
129.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.907
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 · 17504519