Molecule card · MolClass #32016

7974749

7974749: 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: 7974749Antifungal Pump Inhibitors · compound_name
MolClass ID: 32016
InChIKey: BSNODGMEJXQZST-VAWYXSNFSA-N
Canonical SMILES: CCCCCCNC=C1C(=O)CC(C)(C)C(C(=O)OC)C1(=O)
Standard InChI: InChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11,14,18H,5-10H2,1-4H3/b12-11+
Stored Murcko scaffold: [CH]1[CH]CCC[CH]1

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.

1931252#15943
1931402#17420
24789408#30515
7974403#43662

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 7974749