Molecule card · MolClass #13823

3012488

3012488: 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: 13823
InChIKey: OHJIRAJPMLYMQP-ORZWBHFQSA-N
Canonical SMILES: CC(=O)OCC3OC(CC=NOC(C)CN2CCCCc1nc(C)c(C)cc12)C=CC3(OC(C)=O)
Standard InChI: InChI=1S/C26H37N3O6/c1-17-14-24-23(28-19(17)3)8-6-7-13-29(24)15-18(2)35-27-12-11-22-9-10-25(33-21(5)31)26(34-22)16-32-20(4)30/h9-10,12,14,18,22,25-26H,6-8,11,13,15-16H2,1-5H3/b27-12+/t18?,22-,25-,26+/m0/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCCC1)=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: 487.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 3012488