Molecule card · MolClass #1388

Hippeastrine hydrobromide

Hippeastrine hydrobromide: 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: Hippeastrine hydrobromideFlucanozole Synergizer · compound_name
MolClass ID: 1388
InChIKey: DGQPIOQRPAGNGB-DANNLKNASA-N
Canonical SMILES: CN4CCC3=CC(O)C2OC(=O)c1cc5OCOc5(cc1C2C34)
Standard InChI: InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1
Stored Murcko scaffold: O1[CH]c2cc3OCOc3cc2C4C1CC=C5CCNC54

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.

Ungerine nitrate#1402
CN1CCC2=CC(O)C3OC(=O)c4cc5OCOc5cc4C3C12#155195
[O-][N+](O)=O.COC1C=C2CCN(C)C2C2C1OC(=O)c1cc3OCOc3cc21#155205

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: 68.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.411; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Hippeastrine hydrobromide