Molecule card · MolClass #6092

126420-95-9

126420-95-9: 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: 6092
InChIKey: LFFSCTVDIKBPEF-UHFFFAOYSA-N
Canonical SMILES: Cc5cc(C)c(CN3C2c4ccccc4(c1ccccc1C23))c(C)c5
Standard InChI: InChI=1S/C24H23N/c1-15-12-16(2)22(17(3)13-15)14-25-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24(23)25/h4-13,23-24H,14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)CN2C3c4ccccc4-c5ccccc5C23

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.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.418; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 126420-95-9