Structure of molecule 29686

Molecule card · MolClass #29686

26669460

26669460: 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
26669460Antifungal Pump Inhibitors · compound_name
MolClass ID
29686
InChIKey
SNVDSJZFACZEPJ-UHFFFAOYSA-N
Canonical SMILES
C=CCOC(=O)C2=C(C)N=C(C(C#N)(CC=C)C2(c1ccccc1Cl))S
Standard InChI
InChI=1S/C20H19ClN2O2S/c1-4-10-20(12-22)17(14-8-6-7-9-15(14)21)16(13(3)23-19(20)26)18(24)25-11-5-2/h4-9,17H,1-2,10-11H2,3H3,(H,23,26)
Stored Murcko scaffold
N=1C=CC(c2ccccc2)CC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.897 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.927
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 · 26669460