Molecule card · MolClass #1373

Austricine

Austricine: 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: AustricineFlucanozole Synergizer · compound_name
MolClass ID: 1373
InChIKey: YMUOZXZDDBRJEP-XUNJKSNWSA-N
Canonical SMILES: CC=2CC(O)C1C(C)C(=O)OC1C3C(C)=CC(=O)C=23
Standard InChI: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
Stored Murcko scaffold: O1[CH]CC2CCC=C3[CH]C=CC3C12

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.

Leucomisine#1911
LEUCODIN#2158
CC1C2CCC(C)=C3C(C2OC1=O)C(C)=CC3=O#155087
O.CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O#155183
CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O#156443

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.11; 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.

Flucanozole Synergizer
Dataset #3 · Austricine