Molecule card · MolClass #34561

24838521

24838521: 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: 24838521Antifungal Pump Inhibitors · compound_name
MolClass ID: 34561
InChIKey: UFBWNOBZZJWKCU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)Cc5nc3c(C(=O)NC(=O)N3(C))n5(CCCc4ccccc4)
Standard InChI: InChI=1S/C27H32N6O3/c1-30-25-24(26(34)29-27(30)35)33(14-6-9-20-7-4-3-5-8-20)23(28-25)19-31-15-17-32(18-16-31)21-10-12-22(36-2)13-11-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35)
Stored Murcko scaffold: [N]1[CH]N[CH]c2c1nc(n2CCCc3ccccc3)CN4CCN(c5ccccc5)CC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.538; 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 · 24838521