Molecule card · MolClass #8867

632-99-5

632-99-5: 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: 8867
InChIKey: WVYMEHMNEMRCEL-SFVWPUANSA-N
Canonical SMILES: Cc1cc(ccc1(N))C(c2ccc(N)cc2)=C3C=CC(=N)C=C3
Standard InChI: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/b20-14-,21-17?
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3C=C[CH]C=C3

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.

2390-59-2#8850
57261369#28324
[ClH-].CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=c1ccc(cc1)=[N+](C)C#151919

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.566; 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 · 632-99-5