Molecule card · MolClass #30013

847602

847602: 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

Imported compound names: 847602Antifungal Pump Inhibitors · compound_name
MolClass ID: 30013
InChIKey: LHOARXIRVQWPPJ-XNTDXEJSSA-N
Canonical SMILES: CCCN2C(=O)C(O)(CC(C)=NO)c1ccccc12
Standard InChI: InChI=1S/C14H18N2O3/c1-3-8-16-12-7-5-4-6-11(12)14(18,13(16)17)9-10(2)15-19/h4-7,18-19H,3,8-9H2,1-2H3/b15-10+
Stored Murcko scaffold: [N]1[CH]Cc2ccccc12

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.

4252345#27730
49645695#31507
7968630#33528
24807182#38319
14742986#42042
863893#42124
864131#45862
864005#46024
864060#46102
14739473#48322
4265523#48350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.283; 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.

Antifungal Pump Inhibitors
Dataset #18 · 847602