Molecule card · MolClass #13832

3093203

3093203: 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: 13832
InChIKey: OIQMMXKRQOIOIQ-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(O)C4C=CC2C(=O)N(C)C(=O)C2N4(Nc3ccccc3)
Standard InChI: InChI=1S/C24H27N3O6/c1-26-23(29)16-10-11-17(27(20(16)24(26)30)25-15-8-6-5-7-9-15)21(28)14-12-18(31-2)22(33-4)19(13-14)32-3/h5-13,16-17,20-21,25,28H,1-4H3
Stored Murcko scaffold: [N]1[CH]C2C=CC(N(Nc3ccccc3)C2[CH]1)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.745; 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 · 3093203