Molecule card · MolClass #17669

1625085

1625085: 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: 17669
InChIKey: IXFSZXMJUYQUNT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)N3C(=O)c4ccccc4(NC3(c2ccco2))
Standard InChI: InChI=1S/C20H16N2O2/c1-13-9-10-17(14(2)12-13)22-19(18-8-5-11-24-18)21-16-7-4-3-6-15(16)20(22)23/h3-12H,1-2H3
Stored Murcko scaffold: N=1c2ccccc2[CH]N(c3ccccc3)C1c4occc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.901; 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.

Auto-fluorescence Prediction
Dataset #13 · 1625085