Molecule card · MolClass #17750

3123019

3123019: 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: 17750
InChIKey: NCGUVACNIZXODT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(O)c2ccc3NCCc3(c2)
Standard InChI: InChI=1S/C17H25N3O3/c1-2-23-17(22)20-9-7-19(8-10-20)12-16(21)14-3-4-15-13(11-14)5-6-18-15/h3-4,11,16,18,21H,2,5-10,12H2,1H3
Stored Murcko scaffold: [N]1CCN(CC1)CCc2ccc3NCCc3c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.483; 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 · 3123019