Molecule card · MolClass #24292

HMDB12293

HMDB12293: 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: HMDB12293Metabolite Likeness · compound_name
MolClass ID: 24292
InChIKey: RZRPZWGIOOZIBE-UHFFFAOYSA-P
Canonical SMILES: c1ccc(c(c1)C[N+]CC2CCC(CC2)C[N+]Cc3ccccc3Cl)Cl
Standard InChI: InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2/p+2
Stored Murcko scaffold: c1ccc(cc1)C[NH2+]CC2CCC(CC2)C[NH2+]Cc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.012; 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.

Metabolite Likeness
Dataset #15 · HMDB12293