Molecule card · MolClass #17687

1986295

1986295: 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: 17687
InChIKey: UFVGNLZUNWOIDC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c4oc2ncnc(N)c2c4(c3ccc(C)cc3)
Standard InChI: InChI=1S/C20H17N3O/c1-12-3-7-14(8-4-12)16-17-19(21)22-11-23-20(17)24-18(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H2,21,22,23)
Stored Murcko scaffold: n1cnc2oc(-c3ccccc3)c(-c4ccccc4)c2c1

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.

1072643#12873
CCC(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12#151322
CC(C)(C)C(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12#151323
COc1ccc(cc1)c1oc2ncnc(NCCCO)c2c1c1ccc(OC)cc1#151335

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 64.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.891; 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 · 1986295