Molecule card · MolClass #3710

101328-75-0

101328-75-0: 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: 3710
InChIKey: LDXAIDDOZJVFQO-UHFFFAOYSA-N
Canonical SMILES: CCCCCn4cc2CC1C(C=C(C)CN1(C))c3cccc4(c23)
Standard InChI: InChI=1S/C21H28N2/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17/h7-9,11,14,18,20H,4-6,10,12-13H2,1-3H3
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4C=CCNC4C3

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: 4; 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: 4.412; 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 · 101328-75-0