Molecule card · MolClass #13837

3000984

3000984: 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: 13837
InChIKey: QHJSOILCKCZUGU-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(C(O)C2C=CC1C(=O)N(C)C(=O)C1N2(NC(=O)OC(C)(C)C))c4ccccc34
Standard InChI: InChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)26-28-18(12-10-17-20(28)23(31)27(4)22(17)30)21(29)16-11-13-19(33-5)15-9-7-6-8-14(15)16/h6-13,17-18,20-21,29H,1-5H3,(H,26,32)
Stored Murcko scaffold: [N]1[CH]C2C=CC(NC2[CH]1)Cc3cccc4ccccc43

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: 8; 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: 108.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.856; 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 · 3000984