Molecule card · MolClass #13852

3187274

3187274: 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: 13852
InChIKey: DNDOTVYTCLDSQK-JIXUABFDSA-N
Canonical SMILES: OCc1ccc(cc1)C7C(C(=O)NC2CC2)c3ccccc3C(=O)N7(CC56(CC4CC(CC(C4)C5)C6))
Standard InChI: InChI=1S/C31H36N2O3/c34-17-19-5-7-23(8-6-19)28-27(29(35)32-24-9-10-24)25-3-1-2-4-26(25)30(36)33(28)18-31-14-20-11-21(15-31)13-22(12-20)16-31/h1-8,20-22,24,27-28,34H,9-18H2,(H,32,35)/t20?,21?,22?,27-,28+,31?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2N([CH]c3ccccc3C2[CH]NC4CC4)CC56CC7CC(CC(C7)C5)C6

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.596; 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 · 3187274