Molecule card · MolClass #16960

1946888

1946888: 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: 16960
InChIKey: KMQYZWJNPAKLOK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C3=C(O)C(=O)N(CC1CCCO1)C3(c2ccccc2[N+](=O)[O-])
Standard InChI: InChI=1S/C17H18N2O6/c1-10(20)14-15(12-6-2-3-7-13(12)19(23)24)18(17(22)16(14)21)9-11-5-4-8-25-11/h2-3,6-7,11,15,21H,4-5,8-9H2,1H3
Stored Murcko scaffold: O1CCCC1CN2[CH]C=CC2c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.018; 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 · 1946888