Molecule card · MolClass #12775

1234002

1234002: 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

MolClass ID: 12775
InChIKey: UZPLONKABCDCOF-UHFFFAOYSA-N
Canonical SMILES: CCN1CCCC(C1)NC2CCNc3cc4ccccc4(cc23)
Standard InChI: InChI=1S/C20H23N3/c1-2-23-11-5-8-17(14-23)22-19-9-10-21-20-13-16-7-4-3-6-15(16)12-18(19)20/h3-4,6-7,9-10,12-13,17H,2,5,8,11,14H2,1H3,(H,21,22)
Stored Murcko scaffold: n1ccc(NC2CNCCC2)c3cc4ccccc4cc13

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.856; 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.

Xenopus Actin Polymerization
Dataset #12 · 1234002