Molecule card · MolClass #14110

3067987

3067987: 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: 14110
InChIKey: MMNQYAKICDPODX-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C2N=C(c1ccc(cc1)OCCCO)N(O2)c3ccccc3
Standard InChI: InChI=1S/C20H23N3O4/c1-22(2)20(25)19-21-18(23(27-19)16-7-4-3-5-8-16)15-9-11-17(12-10-15)26-14-6-13-24/h3-5,7-12,19,24H,6,13-14H2,1-2H3
Stored Murcko scaffold: N1=C(c2ccccc2)N(OC1)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.03; 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 · 3067987