Structure of molecule 25830

Molecule card · MolClass #25830

843005

843005: 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
843005Antifungal Pump Inhibitors · compound_name
MolClass ID
25830
InChIKey
AWURXEXTSBUSQH-UHFFFAOYSA-N
Canonical SMILES
CN=C1C=CC=CC=C1S
Standard InChI
InChI=1S/C8H9NS/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10)
Stored Murcko scaffold
[CH]1C=CC=CC=C1

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
1
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
51.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
151.23 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.348
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 · 843005