Molecule card · MolClass #31134

50085907

50085907: 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: 50085907Antifungal Pump Inhibitors · compound_name
MolClass ID: 31134
InChIKey: YJBKUPCHVUUCHJ-LLPSLMSGSA-N
Canonical SMILES: CC(CN1C(C)CNC(=O)C1(=O))NC(=O)CC34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H31N3O3/c1-12(11-23-13(2)10-21-18(25)19(23)26)22-17(24)9-20-6-14-3-15(7-20)5-16(4-14)8-20/h12-16H,3-11H2,1-2H3,(H,21,25)(H,22,24)/t12-,13-,14?,15?,16?,20?/m0/s1
Stored Murcko scaffold: [CH]1[CH]N(CCN1)CCN[CH]CC23CC4CC(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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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 · 50085907