Molecule card · MolClass #15238

1287279

1287279: 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: 15238
InChIKey: XMFJHANHXYIDSH-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CC1(CCCC1)n4c(C)nnc4(c3(cc2(OC)))
Standard InChI: InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3
Stored Murcko scaffold: n1nc2-c3ccccc3CC4(n2c1)CCCC4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.92; 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 · 1287279