Molecule card · MolClass #34977

17513200

17513200: 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: 17513200Antifungal Pump Inhibitors · compound_name
MolClass ID: 34977
InChIKey: QVEBUSGMCLWBTC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3c[n+](Cc2ccc(c(c2)Cl)Cl)c4CCCn34
Standard InChI: InChI=1S/C20H19Cl2N2/c1-14-4-7-16(8-5-14)19-13-23(20-3-2-10-24(19)20)12-15-6-9-17(21)18(22)11-15/h4-9,11,13H,2-3,10,12H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+](c3n2CCC3)Cc4ccccc4

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.

17513697#36894
17514221#36902
17514182#37171

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.436; 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 · 17513200