Structure of molecule 35178

Molecule card · MolClass #35178

17408821

17408821: 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
17408821Antifungal Pump Inhibitors · compound_name
MolClass ID
35178
InChIKey
KTLBDBUVOUICSC-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(CC1(CC(c2cc(c(O)cc2(O1))Cl)c3cccs3)(NC(N4)=S))
Standard InChI
InChI=1S/C18H19ClN2O2S2/c1-17(2)9-18(21-16(24)20-17)8-11(15-4-3-5-25-15)10-6-12(19)13(22)7-14(10)23-18/h3-7,11,22H,8-9H2,1-2H3,(H2,20,21,24)
Stored Murcko scaffold
O1c2ccccc2C(c3sccc3)CC14N[CH]NCC4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
113.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.941 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.017
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 · 17408821