Molecule card · MolClass #17399

1942691

1942691: 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: 17399
InChIKey: RCAHLOSHDYEYON-OBGWFSINSA-N
Canonical SMILES: COc1ccccc1N5C(C=C2C(=O)N(C)c3ccccc23)Nc4ccccc4C5(=O)
Standard InChI: InChI=1S/C25H19N3O3/c1-27-20-12-6-4-9-16(20)18(24(27)29)15-23-26-19-11-5-3-10-17(19)25(30)28(23)21-13-7-8-14-22(21)31-2/h3-15H,1-2H3/b18-15+
Stored Murcko scaffold: [N]1[CH]C(=CC2=Nc3ccccc3[CH]N2c4ccccc4)c5ccccc15

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.

22405910#50127

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.405; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1942691