Molecule card · MolClass #18116

1932034

1932034: 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: 18116
InChIKey: TVHTWJOJOGWUQE-UHFFFAOYSA-N
Canonical SMILES: CCCN3C(=O)c4ccccc4(NC3(c1ccc(o1)c2ccccc2[N+](=O)[O-]))
Standard InChI: InChI=1S/C21H19N3O4/c1-2-13-23-20(22-16-9-5-3-7-14(16)21(23)25)19-12-11-18(28-19)15-8-4-6-10-17(15)24(26)27/h3-12,20,22H,2,13H2,1H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3oc(cc3)-c4ccccc4

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.

17387437#41443
17387695#41530
22402658#41681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 88.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.984; 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 · 1932034