Molecule card · MolClass #16278

3028203

3028203: 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: 16278
InChIKey: ONLDTMKMYQQJKP-OLFWJLLRSA-N
Canonical SMILES: CCCN3C(=NC(=O)C(CC)c1ccccc1)C(CC2C(=O)N4CCCCC4(NC23))C(=O)OCC
Standard InChI: InChI=1S/C27H28N4O4/c1-4-15-31-23-20(26(33)30-16-11-10-14-22(30)28-23)17-21(27(34)35-6-3)24(31)29-25(32)19(5-2)18-12-8-7-9-13-18/h7-14,16-17,19H,4-6,15H2,1-3H3/b29-24-
Stored Murcko scaffold: N([CH]Cc1ccccc1)=C2C=CC=3[CH]N4C=CC=CC4=NC3N2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.604; 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 · 3028203