Molecule card · MolClass #13836

3089768

3089768: 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: 13836
InChIKey: VGWBVDRUJAPSFB-VMBLQBCYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)OC4C(CO)OC(OC)C(OC(=O)Nc2ccccc2)C4(OC(=O)Nc3ccccc3)
Standard InChI: InChI=1S/C31H33N3O11/c1-3-41-27(36)19-14-16-22(17-15-19)34-29(37)43-24-23(18-35)42-28(40-2)26(45-31(39)33-21-12-8-5-9-13-21)25(24)44-30(38)32-20-10-6-4-7-11-20/h4-17,23-26,28,35H,3,18H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t23-,24-,25+,26+,28+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC(O[CH]Nc3ccccc3)C2O[CH]Nc4ccccc4

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.303; 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 · 3089768