Molecule card · MolClass #16193

1454572

1454572: 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: 16193
InChIKey: NZVCJXAYMCGZOB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)C(C)(C)C4(C=Nc3c(ccc2NCCCc23)O4)N5(C)
Standard InChI: InChI=1S/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3
Stored Murcko scaffold: n1cccc2c1ccc3OC4(C=Nc32)Nc5ccccc5C4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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 · 1454572