Molecule card · MolClass #23868

ZINC15414200

ZINC15414200: 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: ZINC15414200Metabolite Likeness · compound_name
MolClass ID: 23868
InChIKey: QCGMYCOYBIJHJA-UHFFFAOYSA-P
Canonical SMILES: O=C3C=4C[N+](CCC=4(N=C2N3(N=C(SCC[N+]1CCOCC1)S2)))Cc5ccccc5
Standard InChI: InChI=1S/C21H25N5O2S2/c27-19-17-15-25(14-16-4-2-1-3-5-16)7-6-18(17)22-20-26(19)23-21(30-20)29-13-10-24-8-11-28-12-9-24/h1-5H,6-15H2/p+2
Stored Murcko scaffold: N1=C2SC(=NN2[CH]C3=C1CC[NH+](Cc4ccccc4)C3)SCC[NH+]5CCOCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.087; 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 · ZINC15414200