Molecule card · MolClass #23431

ZINC27417965

ZINC27417965: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC27417965Metabolite Likeness · compound_name
MolClass ID: 23431
InChIKey: GNISUPJTXUCCNN-NRFANRHFSA-O
Canonical SMILES: Cc1cc(C)cc(c1)N(CCC#N)C(=O)C(C)[N+]2CCC(CC2)C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C26H32N4O2/c1-19-16-20(2)18-24(17-19)30(13-7-12-27)26(32)21(3)29-14-10-22(11-15-29)25(31)28-23-8-5-4-6-9-23/h4-6,8-9,16-18,21-22H,7,10-11,13-15H2,1-3H3,(H,28,31)/p+1/t21-/m0/s1
Stored Murcko scaffold: [N]([CH]C[NH+]1CCC([CH]Nc2ccccc2)CC1)c3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.107; 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 · ZINC27417965