Molecule card · MolClass #13474

1294367

1294367: 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: 13474
InChIKey: BANIVMSBFYYBPA-UHFFFAOYSA-N
Canonical SMILES: C1CCC(C1)c2ccc3c(c2)c5CCCC4NCCn3c45
Standard InChI: InChI=1S/C19H24N2/c1-2-5-13(4-1)14-8-9-18-16(12-14)15-6-3-7-17-19(15)21(18)11-10-20-17/h8-9,12-13,17,20H,1-7,10-11H2
Stored Murcko scaffold: c1cc2c(cc1C3CCCC3)c4c5n2CCNC5CCC4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.504; 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 · 1294367