Molecule card · MolClass #17049

1228741

1228741: 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: 17049
InChIKey: TVMRUIKOSLPSKE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2oc3C(=NCC(=O)Nc3(c2(c1)))c4ccccc4
Standard InChI: InChI=1S/C18H14N2O3/c1-22-12-7-8-14-13(9-12)17-18(23-14)16(19-10-15(21)20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)
Stored Murcko scaffold: N1=C(c2ccccc2)c3oc4ccccc4c3N[CH]C1

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.

17401791#31948
24808342#47427

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.353; 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 · 1228741