Molecule card · MolClass #27679

14728619

14728619: 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: 14728619Antifungal Pump Inhibitors · compound_name
MolClass ID: 27679
InChIKey: MSDMSQHOLOYMKR-RWMGWMAGSA-N
Canonical SMILES: CC(CCN2CCc3nc(c1ccccc1)c(cc3(C2))c4ccccc4)=NOC(C)c5cn(nn5)C(CO)Cc6ccccc6
Standard InChI: InChI=1S/C37H40N6O2/c1-27(40-45-28(2)36-25-43(41-39-36)33(26-44)22-29-12-6-3-7-13-29)18-20-42-21-19-35-32(24-42)23-34(30-14-8-4-9-15-30)37(38-35)31-16-10-5-11-17-31/h3-17,23,25,28,33,44H,18-22,24,26H2,1-2H3/b40-27+/t28-,33+/m1/s1
Stored Murcko scaffold: N(OCc1nnn(c1)CCc2ccccc2)=CCCN3Cc4cc(-c5ccccc5)c(nc4CC3)-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.754 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.451; 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 · 14728619