Molecule card · MolClass #8795

129134-96-9

129134-96-9: 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: 8795
InChIKey: OXTLNSCZJKULNG-LXGCGDOSSA-N
Canonical SMILES: CC2CC1c5cccc4c5(c(CC1N(C)C2)cn4(C3CCCC3))
Standard InChI: InChI=1S/C21H28N2/c1-14-10-18-17-8-5-9-19-21(17)15(11-20(18)22(2)12-14)13-23(19)16-6-3-4-7-16/h5,8-9,13-14,16,18,20H,3-4,6-7,10-12H2,1-2H3/t14-,18-,20-/m1/s1
Stored Murcko scaffold: c1cc2c3c(cn2C4CCCC4)CC5NCCCC5c3c1

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.

129134-96-9#5208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.404; 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.

Ames Categorization
Dataset #6 · 129134-96-9