Structure of molecule 27147

Molecule card · MolClass #27147

14742623

14742623: 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
14742623Antifungal Pump Inhibitors · compound_name
MolClass ID
27147
InChIKey
ZCCJQTFZEZPWFV-UHFFFAOYSA-N
Canonical SMILES
CCOc3cc4C(C)CC(C)(C)N5C(=O)C2(Nc1ccccc1S2)(c(c3)c45)
Standard InChI
InChI=1S/C22H24N2O2S/c1-5-26-14-10-15-13(2)12-21(3,4)24-19(15)16(11-14)22(20(24)25)23-17-8-6-7-9-18(17)27-22/h6-11,13,23H,5,12H2,1-4H3
Stored Murcko scaffold
S1c2ccccc2NC13[CH]N4c5c(cccc53)CCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
66.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.653
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 · 14742623