Molecule card · MolClass #16508

1615319

1615319: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16508
InChIKey: STGFOUNZYYYNOY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C4C=5C(=O)c2ccccc2C=5(NC3C4(C(=O)N(C)C(=O)N3(C)))
Standard InChI: InChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(15-11-12(31-3)9-10-16(15)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17,25H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2C=3[CH]N[CH]NC3NC=4c5ccccc5[CH]C42

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.084; 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 · 1615319