Molecule card · MolClass #35209

17386802

17386802: 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: 17386802Antifungal Pump Inhibitors · compound_name
MolClass ID: 35209
InChIKey: XAQUXTGDGUJRIF-UHFFFAOYSA-N
Canonical SMILES: O=C(CCC1CCCCC1)NNC(=O)NC34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H33N3O2/c24-18(7-6-14-4-2-1-3-5-14)22-23-19(25)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h14-17H,1-13H2,(H,22,24)(H2,21,23,25)
Stored Murcko scaffold: [CH](NN[CH]CCC1CCCCC1)NC23CC4CC(CC(C4)C2)C3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.372; 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 · 17386802