Molecule card · MolClass #14450

3188257

3188257: 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: 14450
InChIKey: NVOAKAPGDIZGST-NXVVXOECSA-N
Canonical SMILES: COP(=O)(N=C2CC(CCCO)=CC(c1cccs1)N2(C))OC
Standard InChI: InChI=1S/C15H23N2O4PS/c1-17-13(14-7-5-9-23-14)10-12(6-4-8-18)11-15(17)16-22(19,20-2)21-3/h5,7,9-10,13,18H,4,6,8,11H2,1-3H3/b16-15-
Stored Murcko scaffold: s1cccc1C2C=CC[CH]N2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.495; 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 · 3188257