Molecule card · MolClass #15254

1987743

1987743: 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: 15254
InChIKey: BZOQGDUPZCXDOT-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c2noc(CNC(C)C)n2
Standard InChI: InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-5-10(3)7-11/h4-7,9,14H,8H2,1-3H3
Stored Murcko scaffold: n1ocnc1-c2ccccc2

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.

Oxalamine citrate salt#1363
3043026#15586
843610#27909
852003#47527
24794178#49561
CD 02761#62020
SPB 00514#63678
[ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 231.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.55; 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 · 1987743