Molecule card · MolClass #18140

2132047

2132047: 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: 18140
InChIKey: OTMDAXCKZUYPSY-IGHVOROFSA-N
Canonical SMILES: CCC(=O)C(=O)N(CC1CCCO1)C2C=C(C(=O)NCCO)C3c4cc(C=O)cc(OC)c4(OC3(C2(O)))
Standard InChI: InChI=1S/C26H32N2O9/c1-3-19(31)26(34)28(12-15-5-4-8-36-15)18-11-17(25(33)27-6-7-29)21-16-9-14(13-30)10-20(35-2)23(16)37-24(21)22(18)32/h9-11,13,15,18,21-22,24,29,32H,3-8,12H2,1-2H3,(H,27,33)/t15-,18+,21-,22-,24-/m0/s1
Stored Murcko scaffold: [N](CC1OCCC1)C2C=CC3c4ccccc4OC3C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.881; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2132047