Molecule card · MolClass #1449

Hydrastine hydrochloride

Hydrastine hydrochloride: 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: Hydrastine hydrochlorideFlucanozole Synergizer · compound_name
MolClass ID: 1449
InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N
Canonical SMILES: COc2ccc1C(OC(=O)c1c2(OC))C3c4cc5OCOc5(cc4(CCN3(C)))
Standard InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
Stored Murcko scaffold: O1[CH]c2ccccc2C1C3NCCc4cc5OCOc5cc43

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.

LOPAC 00474#1203
LOPAC 00603#1206
Noscapine#1776
Cl.COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3c(OC)c12#153803
Cl.COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12#155233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.58; 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 · Hydrastine hydrochloride