Molecule card · MolClass #16105

1923584

1923584: 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: 16105
InChIKey: GTPBJECUENJBHZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)n3c(C)nc2ccccc23
Standard InChI: InChI=1S/C16H13N3O4/c1-10-17-12-5-3-4-6-13(12)18(10)16(20)11-7-8-15(23-2)14(9-11)19(21)22/h3-9H,1-2H3
Stored Murcko scaffold: n1cn([CH]c2ccccc2)c3ccccc13

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.

47196154#31307
24807988#32307
24803423#44414

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.171; 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 · 1923584