Molecule card · MolClass #31716

85200814

85200814: 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: 85200814Antifungal Pump Inhibitors · compound_name
MolClass ID: 31716
InChIKey: IQBXIWRNCFTMLL-SELVIKPESA-N
Canonical SMILES: OCCNC(=O)CC5CC=CCC(NC(=O)OCC2c3ccccc3(c1ccccc12))C(=O)OCC4CCCN4C5(=O)
Standard InChI: InChI=1S/C32H37N3O7/c36-17-15-33-29(37)18-21-8-1-6-14-28(31(39)41-19-22-9-7-16-35(22)30(21)38)34-32(40)42-20-27-25-12-4-2-10-23(25)24-11-3-5-13-26(24)27/h1-6,10-13,21-22,27-28,36H,7-9,14-20H2,(H,33,37)(H,34,40)/b6-1-/t21-,22-,28-/m0/s1
Stored Murcko scaffold: O([CH]NC1[CH]OCC2N([CH]CCC=CC1)CCC2)CC3c4ccccc4-c5ccccc53

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.815; 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 · 85200814