Molecule card · MolClass #17590

3043789

3043789: 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: 17590
InChIKey: OGPIICLCHHMPCL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2OCc3c(noc3(c2(c1)))C(=O)NCCCN4CCCCC4
Standard InChI: InChI=1S/C20H25N3O3/c1-14-6-7-17-15(12-14)19-16(13-25-17)18(22-26-19)20(24)21-8-5-11-23-9-3-2-4-10-23/h6-7,12H,2-5,8-11,13H2,1H3,(H,21,24)
Stored Murcko scaffold: n1oc2-c3ccccc3OCc2c1[CH]NCCCN4CCCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.027; 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 · 3043789