Structure of molecule 35017

Molecule card · MolClass #35017

17510344

17510344: 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
17510344Antifungal Pump Inhibitors · compound_name
MolClass ID
35017
InChIKey
HZWFQMGQVMSGMQ-FOWTUZBSSA-N
Canonical SMILES
CCCCSC3=NC(=Cc1ccsc1)C(=O)N3(c2ccccc2)
Standard InChI
InChI=1S/C18H18N2OS2/c1-2-3-10-23-18-19-16(12-14-9-11-22-13-14)17(21)20(18)15-7-5-4-6-8-15/h4-9,11-13H,2-3,10H2,1H3/b16-12+
Stored Murcko scaffold
N1=CN([CH]C1=Cc2cscc2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
86.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.481 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.394
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 · 17510344