Molecule card · MolClass #15036

3032481

3032481: 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: 15036
InChIKey: ZCZOAZQPIZRACP-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4OC(=O)c2cnn(CC(=O)N1CCCCC1(C))c2c4(c3)
Standard InChI: InChI=1S/C19H21N3O3/c1-12-6-7-16-14(9-12)18-15(19(24)25-16)10-20-22(18)11-17(23)21-8-4-3-5-13(21)2/h6-7,9-10,13H,3-5,8,11H2,1-2H3
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH]N4CCCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.716; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3032481