Molecule card · MolClass #27897

85149097

85149097: 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: 85149097Antifungal Pump Inhibitors · compound_name
MolClass ID: 27897
InChIKey: GBJKHDVRXAVITG-VAIYFDFZSA-N
Canonical SMILES: CC(CC(O)C1OC1(C)(C))C=5CCC3(C)(C=5(CC(O)C2C4(C)(CCC(=O)C(C)(C)C4(CCC23(C)))))
Standard InChI: InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1
Stored Murcko scaffold: O1CC1CCCC2=C3CCC4C(CCC5C[CH]CCC54)C3CC2

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: 4; 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: 70.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.929; 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 · 85149097