Molecule card · MolClass #9042

633-03-4

633-03-4: 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: 9042
InChIKey: HXCILVUBKWANLN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](CC)CC
Standard InChI: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)c3ccccc3

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.

569-61-9#3442
133502-50-8#7132
62902-12-9#7204
2724411#10341
1028#11880
49670292#27430
49647152#29647

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.631; 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.

Ames Categorization
Dataset #6 · 633-03-4