Molecule card · MolClass #13825

3132553

3132553: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13825
InChIKey: SUMUWTTWAFQUAT-ZNEKWBFNSA-N
Canonical SMILES: CC(=O)OCC3OC(CC=NOC(C)CN2CCCc1nc(C)c(C)cc12)C=CC3(OC(C)=O)
Standard InChI: InChI=1S/C25H35N3O6/c1-16-13-23-22(27-18(16)3)7-6-12-28(23)14-17(2)34-26-11-10-21-8-9-24(32-20(5)30)25(33-21)15-31-19(4)29/h8-9,11,13,17,21,24-25H,6-7,10,12,14-15H2,1-5H3/b26-11+/t17?,21-,24-,25+/m0/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCC1)=CCC3OCCC=C3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.69; 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 · 3132553