Molecule card · MolClass #7085

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: 7085
InChIKey: IUBRMRYOJXAQBD-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1(N))C(=C2C=CC(N)C=C2)c3ccc(N)cc3
Standard InChI: InChI=1S/C20H21N3/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/h2-12,17H,21-23H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3C=CCC=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.

No other molecules currently have this stored scaffold.

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: 78.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.963; 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 · 632-99-5