Molecule card · MolClass #34951

17516862

17516862: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17516862Antifungal Pump Inhibitors · compound_name
MolClass ID: 34951
InChIKey: WJFZVRPDUVZPJG-UHFFFAOYSA-N
Canonical SMILES: CC4CCCCC34(NC(=O)N(CC(=O)NC2CCCc1ccccc12)C3(=O))
Standard InChI: InChI=1S/C21H27N3O3/c1-14-7-4-5-12-21(14)19(26)24(20(27)23-21)13-18(25)22-17-11-6-9-15-8-2-3-10-16(15)17/h2-3,8,10,14,17H,4-7,9,11-13H2,1H3,(H,22,25)(H,23,27)
Stored Murcko scaffold: c1ccc2c(c1)CCCC2N[CH]CN3[CH]NC4([CH]3)CCCCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.889; 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 · 17516862