Molecule card · MolClass #27293

26664659

26664659: 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: 26664659Antifungal Pump Inhibitors · compound_name
MolClass ID: 27293
InChIKey: JNLRDLXILRYUQT-WTLMKOAFSA-N
Canonical SMILES: CC(=O)C5(O)(C(C)CC4C6C=C(C)C3=Cc2c(cnn2(c1ccccc1))CC3(C)C6(C(O)CC45(C)))
Standard InChI: InChI=1S/C30H36N2O3/c1-17-11-22-24-12-18(2)30(35,19(3)33)29(24,5)15-26(34)27(22)28(4)14-20-16-31-32(25(20)13-23(17)28)21-9-7-6-8-10-21/h6-11,13,16,18,22,24,26-27,34-35H,12,14-15H2,1-5H3/t18?,22?,24?,26?,27?,28-,29-,30-/m0/s1
Stored Murcko scaffold: n1cc2c(C=C3C=CC4C(CCC5CCCC45)C3C2)n1-c6ccccc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.045; 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 · 26664659