Molecule card · MolClass #1666

Chelidonine (+)

Chelidonine (+): molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Chelidonine (+)Flucanozole Synergizer · compound_name
MolClass ID: 1666
InChIKey: GHKISGDRQRSCII-ZOCIIQOWSA-N
Canonical SMILES: CN5Cc2c(ccc1OCOc12)C4C(O)Cc3cc6OCOc6(cc3C45)
Standard InChI: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
Stored Murcko scaffold: O1c2ccc3c(c2OC1)CNC4c5cc6OCOc6cc5CCC34

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.

O.CN1Cc2c(ccc3OCOc32)C2C(O)Cc3cc4OCOc4cc3C21#155369
CN1Cc2c3OCOc3ccc2C2C(O)Cc3cc4OCOc4cc3C21#156377

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 60.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.722; 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 · Chelidonine (+)
BetaCell Transdifferentiation
Dataset #11 · 3189572