Molecule card · MolClass #17720

1445192

1445192: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17720
InChIKey: LKDHTARWULAABO-UHFFFAOYSA-N
Canonical SMILES: c1cc(ccc1Cc2noc(n2)C45(CC3CC(CC(C3)C4)C5))Cl
Standard InChI: InChI=1S/C19H21ClN2O/c20-16-3-1-12(2-4-16)8-17-21-18(23-22-17)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-4,13-15H,5-11H2
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)C34CC5CC(CC(C5)C3)C4

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: 0; 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: 38.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.556; 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 · 1445192